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-767358a2/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-767358a2/inputs/seq.fa: 2
curr_seq: _GUGGUCUGAUGAGGCC_
curr_seq: _GGCCGAAACUCGUAAGAGUCACCAC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GUGGUCUGAUGAGGCC
chainId: B, chainSeq: GGCCGAAACUCGUAAGAGUCACCAC
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 16 nucleotides
chain B contains 25 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: 215
n_atoms_counter: 215
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((((....)))))_
chain: 2: _)......((((....))))......_
nucl1: 6, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17
nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 1, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 1, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 1, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 35
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 41.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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-767358a2/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-767358a2/inputs/seq.fa: 2
curr_seq: _GUGGUCUGAUGAGGCC_
curr_seq: _GGCCGAAACUCGUAAGAGUCACCAC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GUGGUCUGAUGAGGCC
chainId: B, chainSeq: GGCCGAAACUCGUAAGAGUCACCAC
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 16 nucleotides
chain B contains 25 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: 215
n_atoms_counter: 215
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((((....)))))_
chain: 2: _)......((((....))))......_
nucl1: 6, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17
nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 1, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 1, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 1, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 35
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 41.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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-767358a2/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-767358a2/inputs/seq.fa: 2
curr_seq: _GUGGUCUGAUGAGGCC_
curr_seq: _GGCCGAAACUCGUAAGAGUCACCAC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GUGGUCUGAUGAGGCC
chainId: B, chainSeq: GGCCGAAACUCGUAAGAGUCACCAC
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 16 nucleotides
chain B contains 25 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: 215
n_atoms_counter: 215
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((((....)))))_
chain: 2: _)......((((....))))......_
nucl1: 6, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17
nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 1, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 1, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 1, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 35
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 41.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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-767358a2/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-767358a2/inputs/seq.fa: 2
curr_seq: _GUGGUCUGAUGAGGCC_
curr_seq: _GGCCGAAACUCGUAAGAGUCACCAC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GUGGUCUGAUGAGGCC
chainId: B, chainSeq: GGCCGAAACUCGUAAGAGUCACCAC
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 16 nucleotides
chain B contains 25 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: 215
n_atoms_counter: 215
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((((....)))))_
chain: 2: _)......((((....))))......_
nucl1: 6, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17
nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 1, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 1, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 1, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 35
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 41.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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-767358a2/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-767358a2/inputs/seq.fa: 2
curr_seq: _GUGGUCUGAUGAGGCC_
curr_seq: _GGCCGAAACUCGUAAGAGUCACCAC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GUGGUCUGAUGAGGCC
chainId: B, chainSeq: GGCCGAAACUCGUAAGAGUCACCAC
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 16 nucleotides
chain B contains 25 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: 215
n_atoms_counter: 215
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((((....)))))_
chain: 2: _)......((((....))))......_
nucl1: 6, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17
nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 1, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 1, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 1, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 35
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 41.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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-767358a2/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-767358a2/inputs/seq.fa: 2
curr_seq: _GUGGUCUGAUGAGGCC_
curr_seq: _GGCCGAAACUCGUAAGAGUCACCAC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GUGGUCUGAUGAGGCC
chainId: B, chainSeq: GGCCGAAACUCGUAAGAGUCACCAC
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 16 nucleotides
chain B contains 25 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: 215
n_atoms_counter: 215
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((((....)))))_
chain: 2: _)......((((....))))......_
nucl1: 6, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17
nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 1, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 1, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 1, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 35
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 41.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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-767358a2/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-767358a2/inputs/seq.fa: 2
curr_seq: _GUGGUCUGAUGAGGCC_
curr_seq: _GGCCGAAACUCGUAAGAGUCACCAC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GUGGUCUGAUGAGGCC
chainId: B, chainSeq: GGCCGAAACUCGUAAGAGUCACCAC
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 16 nucleotides
chain B contains 25 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: 215
n_atoms_counter: 215
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((((....)))))_
chain: 2: _)......((((....))))......_
nucl1: 6, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17
nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 1, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 1, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 1, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 35
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 41.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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-767358a2/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-767358a2/inputs/seq.fa: 2
curr_seq: _GUGGUCUGAUGAGGCC_
curr_seq: _GGCCGAAACUCGUAAGAGUCACCAC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GUGGUCUGAUGAGGCC
chainId: B, chainSeq: GGCCGAAACUCGUAAGAGUCACCAC
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 16 nucleotides
chain B contains 25 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: 215
n_atoms_counter: 215
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.((((((....)))))_
chain: 2: _)......((((....))))......_
nucl1: 6, chain1: 0, <---> nucl2: 11, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 11
nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12
nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13
nucl1: 3, chain1: 0, <---> nucl2: 14, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 14
nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15
nucl1: 1, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 17
nucl1: 10, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 1, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 1, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 1, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 35
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 41.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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: 220.712581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 220.712581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.778576 (E_RNA)
where:
Base-Base interactions energy: -5.150
where: short stacking energy: -5.150
Base-Backbone interact. energy: -0.000
local terms energy: -160.380524
where:
bonds (distance) C4'-P energy: -39.835
bonds (distance) P-C4' energy: -38.470
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -34.435
tors. eta vs tors. theta energy: -17.538
Dist. restrs. and SS energy: 316.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.752 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.964286
Total energy: 220.712581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 220.712581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.778576 (E_RNA)
where:
Base-Base interactions energy: -5.150
where: short stacking energy: -5.150
Base-Backbone interact. energy: -0.000
local terms energy: -160.380524
where:
bonds (distance) C4'-P energy: -39.835
bonds (distance) P-C4' energy: -38.470
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -34.435
tors. eta vs tors. theta energy: -17.538
Dist. restrs. and SS energy: 316.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.752 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 220.712581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 220.712581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.778576 (E_RNA)
where:
Base-Base interactions energy: -5.150
where: short stacking energy: -5.150
Base-Backbone interact. energy: -0.000
local terms energy: -160.380524
where:
bonds (distance) C4'-P energy: -39.835
bonds (distance) P-C4' energy: -38.470
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -34.435
tors. eta vs tors. theta energy: -17.538
Dist. restrs. and SS energy: 316.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.752 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.092857
Total energy: 220.712581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 220.712581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.778576 (E_RNA)
where:
Base-Base interactions energy: -5.150
where: short stacking energy: -5.150
Base-Backbone interact. energy: -0.000
local terms energy: -160.380524
where:
bonds (distance) C4'-P energy: -39.835
bonds (distance) P-C4' energy: -38.470
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -34.435
tors. eta vs tors. theta energy: -17.538
Dist. restrs. and SS energy: 316.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.752 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.157143
Total energy: 220.712581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 220.712581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.778576 (E_RNA)
where:
Base-Base interactions energy: -5.150
where: short stacking energy: -5.150
Base-Backbone interact. energy: -0.000
local terms energy: -160.380524
where:
bonds (distance) C4'-P energy: -39.835
bonds (distance) P-C4' energy: -38.470
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -34.435
tors. eta vs tors. theta energy: -17.538
Dist. restrs. and SS energy: 316.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.752 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 220.712581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 220.712581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.778576 (E_RNA)
where:
Base-Base interactions energy: -5.150
where: short stacking energy: -5.150
Base-Backbone interact. energy: -0.000
local terms energy: -160.380524
where:
bonds (distance) C4'-P energy: -39.835
bonds (distance) P-C4' energy: -38.470
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -34.435
tors. eta vs tors. theta energy: -17.538
Dist. restrs. and SS energy: 316.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.752 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.285714
Total energy: 220.712581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 220.712581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.778576 (E_RNA)
where:
Base-Base interactions energy: -5.150
where: short stacking energy: -5.150
Base-Backbone interact. energy: -0.000
local terms energy: -160.380524
where:
bonds (distance) C4'-P energy: -39.835
bonds (distance) P-C4' energy: -38.470
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -34.435
tors. eta vs tors. theta energy: -17.538
Dist. restrs. and SS energy: 316.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.752 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 220.712581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 220.712581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.778576 (E_RNA)
where:
Base-Base interactions energy: -5.150
where: short stacking energy: -5.150
Base-Backbone interact. energy: -0.000
local terms energy: -160.380524
where:
bonds (distance) C4'-P energy: -39.835
bonds (distance) P-C4' energy: -38.470
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -34.435
tors. eta vs tors. theta energy: -17.538
Dist. restrs. and SS energy: 316.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.752 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -48.013800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -48.013800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.807031 (E_RNA)
where:
Base-Base interactions energy: -98.396
where: short stacking energy: -93.636
Base-Backbone interact. energy: -0.104
local terms energy: -118.306149
where:
bonds (distance) C4'-P energy: -28.224
bonds (distance) P-C4' energy: -28.207
flat angles C4'-P-C4' energy: -25.262
flat angles P-C4'-P energy: -17.306
tors. eta vs tors. theta energy: -19.307
Dist. restrs. and SS energy: 168.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: 9.360859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 9.360859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.468023 (E_RNA)
where:
Base-Base interactions energy: -64.504
where: short stacking energy: -62.714
Base-Backbone interact. energy: -0.119
local terms energy: -109.364449
where:
bonds (distance) C4'-P energy: -24.308
bonds (distance) P-C4' energy: -28.082
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -19.363
tors. eta vs tors. theta energy: -9.737
Dist. restrs. and SS energy: 182.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: -12.552075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -12.552075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.451912 (E_RNA)
where:
Base-Base interactions energy: -71.106
where: short stacking energy: -67.930
Base-Backbone interact. energy: -0.219
local terms energy: -113.126459
where:
bonds (distance) C4'-P energy: -23.884
bonds (distance) P-C4' energy: -31.487
flat angles C4'-P-C4' energy: -23.181
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -20.852
Dist. restrs. and SS energy: 171.900 (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: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: 9.930645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 9.930645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.382710 (E_RNA)
where:
Base-Base interactions energy: -60.551
where: short stacking energy: -59.940
Base-Backbone interact. energy: -0.068
local terms energy: -106.982258
where:
bonds (distance) C4'-P energy: -28.144
bonds (distance) P-C4' energy: -30.044
flat angles C4'-P-C4' energy: -28.176
flat angles P-C4'-P energy: -12.472
tors. eta vs tors. theta energy: -8.146
Dist. restrs. and SS energy: 177.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.157143
Total energy: 7.394063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 7.394063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.804323 (E_RNA)
where:
Base-Base interactions energy: -38.416
where: short stacking energy: -33.549
Base-Backbone interact. energy: -0.022
local terms energy: -97.365978
where:
bonds (distance) C4'-P energy: -24.241
bonds (distance) P-C4' energy: -29.382
flat angles C4'-P-C4' energy: -15.439
flat angles P-C4'-P energy: -20.505
tors. eta vs tors. theta energy: -7.799
Dist. restrs. and SS energy: 143.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.221429
Total energy: 6.309969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 6.309969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.399794 (E_RNA)
where:
Base-Base interactions energy: -53.249
where: short stacking energy: -42.237
Base-Backbone interact. energy: -0.640
local terms energy: -94.851014
where:
bonds (distance) C4'-P energy: -22.807
bonds (distance) P-C4' energy: -30.724
flat angles C4'-P-C4' energy: -18.547
flat angles P-C4'-P energy: -20.012
tors. eta vs tors. theta energy: -2.761
Dist. restrs. and SS energy: 153.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: -10.456968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -10.456968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.555433 (E_RNA)
where:
Base-Base interactions energy: -57.441
where: short stacking energy: -42.803
Base-Backbone interact. energy: -0.350
local terms energy: -72.764489
where:
bonds (distance) C4'-P energy: -20.553
bonds (distance) P-C4' energy: -18.702
flat angles C4'-P-C4' energy: -17.685
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -3.439
Dist. restrs. and SS energy: 120.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -0.834397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -0.834397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.422283 (E_RNA)
where:
Base-Base interactions energy: -51.682
where: short stacking energy: -51.232
Base-Backbone interact. energy: 3.860
local terms energy: -68.599357
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -16.860
flat angles C4'-P-C4' energy: -13.989
flat angles P-C4'-P energy: -8.462
tors. eta vs tors. theta energy: -2.886
Dist. restrs. and SS energy: 115.588 (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: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -105.420115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.420115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.391800 (E_RNA)
where:
Base-Base interactions energy: -110.286
where: short stacking energy: -93.846
Base-Backbone interact. energy: -1.611
local terms energy: -123.495364
where:
bonds (distance) C4'-P energy: -27.222
bonds (distance) P-C4' energy: -28.728
flat angles C4'-P-C4' energy: -24.572
flat angles P-C4'-P energy: -19.676
tors. eta vs tors. theta energy: -23.297
Dist. restrs. and SS energy: 129.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.964286
Total energy: -67.448562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -67.448562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.839246 (E_RNA)
where:
Base-Base interactions energy: -88.558
where: short stacking energy: -70.373
Base-Backbone interact. energy: -0.244
local terms energy: -91.037287
where:
bonds (distance) C4'-P energy: -23.599
bonds (distance) P-C4' energy: -23.884
flat angles C4'-P-C4' energy: -24.979
flat angles P-C4'-P energy: -9.925
tors. eta vs tors. theta energy: -8.650
Dist. restrs. and SS energy: 112.391 (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: 2
=====================================
Write number: 3
Temperature: 1.028571
Total energy: -71.594830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -71.594830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.990669 (E_RNA)
where:
Base-Base interactions energy: -80.433
where: short stacking energy: -79.552
Base-Backbone interact. energy: -0.730
local terms energy: -102.828252
where:
bonds (distance) C4'-P energy: -22.833
bonds (distance) P-C4' energy: -28.211
flat angles C4'-P-C4' energy: -27.648
flat angles P-C4'-P energy: -6.648
tors. eta vs tors. theta energy: -17.489
Dist. restrs. and SS energy: 112.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -76.386286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.386286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.759472 (E_RNA)
where:
Base-Base interactions energy: -73.311
where: short stacking energy: -52.915
Base-Backbone interact. energy: -0.223
local terms energy: -94.225443
where:
bonds (distance) C4'-P energy: -25.768
bonds (distance) P-C4' energy: -28.646
flat angles C4'-P-C4' energy: -14.254
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -5.366
Dist. restrs. and SS energy: 91.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.157143
Total energy: -50.241145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -50.241145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.090513 (E_RNA)
where:
Base-Base interactions energy: -57.737
where: short stacking energy: -46.379
Base-Backbone interact. energy: 0.942
local terms energy: -77.295781
where:
bonds (distance) C4'-P energy: -21.005
bonds (distance) P-C4' energy: -24.474
flat angles C4'-P-C4' energy: -19.505
flat angles P-C4'-P energy: -7.660
tors. eta vs tors. theta energy: -4.651
Dist. restrs. and SS energy: 83.849 (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: 7
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -83.086666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.086666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.565919 (E_RNA)
where:
Base-Base interactions energy: -72.535
where: short stacking energy: -41.194
Base-Backbone interact. energy: -0.326
local terms energy: -75.705071
where:
bonds (distance) C4'-P energy: -20.442
bonds (distance) P-C4' energy: -27.327
flat angles C4'-P-C4' energy: -15.804
flat angles P-C4'-P energy: -11.993
tors. eta vs tors. theta energy: -0.139
Dist. restrs. and SS energy: 65.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.285714
Total energy: -31.638895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.638895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.724465 (E_RNA)
where:
Base-Base interactions energy: -31.063
where: short stacking energy: -26.367
Base-Backbone interact. energy: -0.504
local terms energy: -77.519036
where:
bonds (distance) C4'-P energy: -25.272
bonds (distance) P-C4' energy: -26.025
flat angles C4'-P-C4' energy: -22.566
flat angles P-C4'-P energy: -7.904
tors. eta vs tors. theta energy: 4.249
Dist. restrs. and SS energy: 77.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -56.253947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -56.253947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.984911 (E_RNA)
where:
Base-Base interactions energy: -51.217
where: short stacking energy: -31.830
Base-Backbone interact. energy: -0.742
local terms energy: -75.025608
where:
bonds (distance) C4'-P energy: -20.025
bonds (distance) P-C4' energy: -27.183
flat angles C4'-P-C4' energy: -20.704
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: 5.844
Dist. restrs. and SS energy: 70.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -132.040682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.040682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.081050 (E_RNA)
where:
Base-Base interactions energy: -93.541
where: short stacking energy: -79.109
Base-Backbone interact. energy: 1.089
local terms energy: -114.629046
where:
bonds (distance) C4'-P energy: -30.633
bonds (distance) P-C4' energy: -25.306
flat angles C4'-P-C4' energy: -29.900
flat angles P-C4'-P energy: -10.155
tors. eta vs tors. theta energy: -18.635
Dist. restrs. and SS energy: 75.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 4
Temperature: 0.964286
Total energy: -105.127531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.127531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.971164 (E_RNA)
where:
Base-Base interactions energy: -61.632
where: short stacking energy: -47.013
Base-Backbone interact. energy: 0.272
local terms energy: -115.611365
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -12.528
tors. eta vs tors. theta energy: -12.694
Dist. restrs. and SS energy: 71.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.028571
Total energy: -128.053158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.053158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.572544 (E_RNA)
where:
Base-Base interactions energy: -104.031
where: short stacking energy: -69.147
Base-Backbone interact. energy: 0.540
local terms energy: -90.080785
where:
bonds (distance) C4'-P energy: -19.626
bonds (distance) P-C4' energy: -27.382
flat angles C4'-P-C4' energy: -21.091
flat angles P-C4'-P energy: -16.629
tors. eta vs tors. theta energy: -5.353
Dist. restrs. and SS energy: 65.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.092857
Total energy: -151.118322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.118322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.782857 (E_RNA)
where:
Base-Base interactions energy: -116.694
where: short stacking energy: -78.852
Base-Backbone interact. energy: -0.157
local terms energy: -91.578954
where:
bonds (distance) C4'-P energy: -20.955
bonds (distance) P-C4' energy: -18.401
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -14.466
tors. eta vs tors. theta energy: -10.056
Dist. restrs. and SS energy: 55.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -120.788515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.788515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.536508 (E_RNA)
where:
Base-Base interactions energy: -76.157
where: short stacking energy: -48.831
Base-Backbone interact. energy: -0.634
local terms energy: -75.745167
where:
bonds (distance) C4'-P energy: -21.241
bonds (distance) P-C4' energy: -22.153
flat angles C4'-P-C4' energy: -13.593
flat angles P-C4'-P energy: -14.284
tors. eta vs tors. theta energy: -4.474
Dist. restrs. and SS energy: 31.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.221429
Total energy: -107.337194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.337194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.920897 (E_RNA)
where:
Base-Base interactions energy: -81.830
where: short stacking energy: -31.907
Base-Backbone interact. energy: 2.791
local terms energy: -70.255268
where:
bonds (distance) C4'-P energy: -19.082
bonds (distance) P-C4' energy: -16.761
flat angles C4'-P-C4' energy: -22.010
flat angles P-C4'-P energy: -15.617
tors. eta vs tors. theta energy: 3.214
Dist. restrs. and SS energy: 41.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -138.015814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.015814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.172348 (E_RNA)
where:
Base-Base interactions energy: -102.660
where: short stacking energy: -56.772
Base-Backbone interact. energy: -0.713
local terms energy: -70.799593
where:
bonds (distance) C4'-P energy: -20.482
bonds (distance) P-C4' energy: -20.637
flat angles C4'-P-C4' energy: -24.573
flat angles P-C4'-P energy: -1.318
tors. eta vs tors. theta energy: -3.789
Dist. restrs. and SS energy: 36.157 (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: 6
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -106.666616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.666616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.876023 (E_RNA)
where:
Base-Base interactions energy: -73.619
where: short stacking energy: -48.250
Base-Backbone interact. energy: -0.785
local terms energy: -70.641636
where:
bonds (distance) C4'-P energy: -21.624
bonds (distance) P-C4' energy: -23.880
flat angles C4'-P-C4' energy: -17.316
flat angles P-C4'-P energy: -4.441
tors. eta vs tors. theta energy: -3.382
Dist. restrs. and SS energy: 38.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -168.533670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.533670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.394825 (E_RNA)
where:
Base-Base interactions energy: -105.946
where: short stacking energy: -58.494
Base-Backbone interact. energy: 0.188
local terms energy: -112.636544
where:
bonds (distance) C4'-P energy: -24.742
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -27.080
flat angles P-C4'-P energy: -19.829
tors. eta vs tors. theta energy: -12.931
Dist. restrs. and SS energy: 49.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -183.897571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.897571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.962676 (E_RNA)
where:
Base-Base interactions energy: -112.984
where: short stacking energy: -65.458
Base-Backbone interact. energy: -0.960
local terms energy: -105.018767
where:
bonds (distance) C4'-P energy: -28.703
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -27.528
flat angles P-C4'-P energy: -16.890
tors. eta vs tors. theta energy: -5.881
Dist. restrs. and SS energy: 35.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 5
Temperature: 1.028571
Total energy: -140.818605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.818605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.167944 (E_RNA)
where:
Base-Base interactions energy: -60.944
where: short stacking energy: -32.081
Base-Backbone interact. energy: -1.056
local terms energy: -102.167732
where:
bonds (distance) C4'-P energy: -26.526
bonds (distance) P-C4' energy: -25.642
flat angles C4'-P-C4' energy: -27.879
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -3.580
Dist. restrs. and SS energy: 23.349 (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: 7
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -152.459936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.459936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.042187 (E_RNA)
where:
Base-Base interactions energy: -82.776
where: short stacking energy: -45.369
Base-Backbone interact. energy: -0.922
local terms energy: -97.343724
where:
bonds (distance) C4'-P energy: -17.438
bonds (distance) P-C4' energy: -32.400
flat angles C4'-P-C4' energy: -27.626
flat angles P-C4'-P energy: -12.559
tors. eta vs tors. theta energy: -7.320
Dist. restrs. and SS energy: 28.582 (S_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: 5
Temperature: 1.157143
Total energy: -206.126419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.126419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.139473 (E_RNA)
where:
Base-Base interactions energy: -124.981
where: short stacking energy: -63.009
Base-Backbone interact. energy: -1.931
local terms energy: -87.228299
where:
bonds (distance) C4'-P energy: -22.492
bonds (distance) P-C4' energy: -26.641
flat angles C4'-P-C4' energy: -14.811
flat angles P-C4'-P energy: -13.632
tors. eta vs tors. theta energy: -9.652
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: 6, replica: 8
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -211.935780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.935780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.517919 (E_RNA)
where:
Base-Base interactions energy: -138.847
where: short stacking energy: -63.911
Base-Backbone interact. energy: -1.138
local terms energy: -91.533332
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -28.000
flat angles C4'-P-C4' energy: -19.539
flat angles P-C4'-P energy: -11.861
tors. eta vs tors. theta energy: -6.061
Dist. restrs. and SS energy: 19.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -99.686685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.686685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.495962 (E_RNA)
where:
Base-Base interactions energy: -60.641
where: short stacking energy: -26.317
Base-Backbone interact. energy: 1.210
local terms energy: -63.587776
where:
bonds (distance) C4'-P energy: -17.253
bonds (distance) P-C4' energy: -25.789
flat angles C4'-P-C4' energy: -17.541
flat angles P-C4'-P energy: -10.654
tors. eta vs tors. theta energy: 7.650
Dist. restrs. and SS energy: 22.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -148.560739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.560739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.949309 (E_RNA)
where:
Base-Base interactions energy: -87.117
where: short stacking energy: -38.943
Base-Backbone interact. energy: -1.182
local terms energy: -84.650171
where:
bonds (distance) C4'-P energy: -22.026
bonds (distance) P-C4' energy: -26.846
flat angles C4'-P-C4' energy: -22.521
flat angles P-C4'-P energy: -11.603
tors. eta vs tors. theta energy: -1.654
Dist. restrs. and SS energy: 24.389 (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: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -209.221489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.221489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.696652 (E_RNA)
where:
Base-Base interactions energy: -117.772
where: short stacking energy: -70.763
Base-Backbone interact. energy: 0.584
local terms energy: -123.509517
where:
bonds (distance) C4'-P energy: -32.757
bonds (distance) P-C4' energy: -30.799
flat angles C4'-P-C4' energy: -26.535
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -15.320
Dist. restrs. and SS energy: 31.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -218.752902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.752902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.702734 (E_RNA)
where:
Base-Base interactions energy: -135.929
where: short stacking energy: -80.420
Base-Backbone interact. energy: -0.168
local terms energy: -100.606145
where:
bonds (distance) C4'-P energy: -23.519
bonds (distance) P-C4' energy: -22.205
flat angles C4'-P-C4' energy: -20.418
flat angles P-C4'-P energy: -18.887
tors. eta vs tors. theta energy: -15.577
Dist. restrs. and SS energy: 17.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -179.937509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.937509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.761859 (E_RNA)
where:
Base-Base interactions energy: -106.179
where: short stacking energy: -54.877
Base-Backbone interact. energy: -0.528
local terms energy: -100.054989
where:
bonds (distance) C4'-P energy: -25.397
bonds (distance) P-C4' energy: -28.726
flat angles C4'-P-C4' energy: -19.432
flat angles P-C4'-P energy: -18.944
tors. eta vs tors. theta energy: -7.556
Dist. restrs. and SS energy: 26.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -166.012890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.012890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.113340 (E_RNA)
where:
Base-Base interactions energy: -88.203
where: short stacking energy: -39.714
Base-Backbone interact. energy: -0.560
local terms energy: -92.350784
where:
bonds (distance) C4'-P energy: -18.051
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -27.008
flat angles P-C4'-P energy: -15.434
tors. eta vs tors. theta energy: -3.885
Dist. restrs. and SS energy: 15.100 (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: 2
=====================================
Write number: 6
Temperature: 1.157143
Total energy: -231.453753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.453753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.850966 (E_RNA)
where:
Base-Base interactions energy: -162.726
where: short stacking energy: -78.999
Base-Backbone interact. energy: 1.934
local terms energy: -84.058898
where:
bonds (distance) C4'-P energy: -23.689
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -23.614
flat angles P-C4'-P energy: -11.818
tors. eta vs tors. theta energy: -3.459
Dist. restrs. and SS energy: 13.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 6
Temperature: 1.221429
Total energy: -194.446922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.446922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.148204 (E_RNA)
where:
Base-Base interactions energy: -127.763
where: short stacking energy: -49.555
Base-Backbone interact. energy: -0.501
local terms energy: -81.883836
where:
bonds (distance) C4'-P energy: -27.768
bonds (distance) P-C4' energy: -17.999
flat angles C4'-P-C4' energy: -25.265
flat angles P-C4'-P energy: -14.801
tors. eta vs tors. theta energy: 3.949
Dist. restrs. and SS energy: 15.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -158.979269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.979269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.354777 (E_RNA)
where:
Base-Base interactions energy: -111.264
where: short stacking energy: -40.589
Base-Backbone interact. energy: 2.254
local terms energy: -73.344462
where:
bonds (distance) C4'-P energy: -16.745
bonds (distance) P-C4' energy: -20.935
flat angles C4'-P-C4' energy: -23.256
flat angles P-C4'-P energy: -9.929
tors. eta vs tors. theta energy: -2.480
Dist. restrs. and SS energy: 23.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -140.272884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.272884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.351238 (E_RNA)
where:
Base-Base interactions energy: -82.004
where: short stacking energy: -44.773
Base-Backbone interact. energy: -0.593
local terms energy: -79.893369
where:
bonds (distance) C4'-P energy: -27.665
bonds (distance) P-C4' energy: -23.500
flat angles C4'-P-C4' energy: -17.520
flat angles P-C4'-P energy: -5.493
tors. eta vs tors. theta energy: -5.715
Dist. restrs. and SS energy: 21.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -283.074413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.074413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.246015 (E_RNA)
where:
Base-Base interactions energy: -176.817
where: short stacking energy: -72.701
Base-Backbone interact. energy: -0.246
local terms energy: -114.183707
where:
bonds (distance) C4'-P energy: -26.372
bonds (distance) P-C4' energy: -29.644
flat angles C4'-P-C4' energy: -26.751
flat angles P-C4'-P energy: -15.861
tors. eta vs tors. theta energy: -15.556
Dist. restrs. and SS energy: 8.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -242.913213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.913213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.752068 (E_RNA)
where:
Base-Base interactions energy: -147.024
where: short stacking energy: -90.431
Base-Backbone interact. energy: -0.685
local terms energy: -108.042911
where:
bonds (distance) C4'-P energy: -24.739
bonds (distance) P-C4' energy: -27.618
flat angles C4'-P-C4' energy: -24.473
flat angles P-C4'-P energy: -13.663
tors. eta vs tors. theta energy: -17.551
Dist. restrs. and SS energy: 12.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -185.674081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.674081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.125659 (E_RNA)
where:
Base-Base interactions energy: -97.339
where: short stacking energy: -57.474
Base-Backbone interact. energy: -0.678
local terms energy: -106.108454
where:
bonds (distance) C4'-P energy: -28.620
bonds (distance) P-C4' energy: -30.468
flat angles C4'-P-C4' energy: -24.129
flat angles P-C4'-P energy: -10.829
tors. eta vs tors. theta energy: -12.062
Dist. restrs. and SS energy: 18.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -250.989789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.989789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.358524 (E_RNA)
where:
Base-Base interactions energy: -161.466
where: short stacking energy: -68.587
Base-Backbone interact. energy: 0.344
local terms energy: -96.237075
where:
bonds (distance) C4'-P energy: -29.313
bonds (distance) P-C4' energy: -22.284
flat angles C4'-P-C4' energy: -28.075
flat angles P-C4'-P energy: -12.366
tors. eta vs tors. theta energy: -4.199
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: 5, replica: 5
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -181.963331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.963331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.024442 (E_RNA)
where:
Base-Base interactions energy: -99.769
where: short stacking energy: -48.142
Base-Backbone interact. energy: 1.337
local terms energy: -94.592470
where:
bonds (distance) C4'-P energy: -27.218
bonds (distance) P-C4' energy: -28.247
flat angles C4'-P-C4' energy: -26.562
flat angles P-C4'-P energy: -9.626
tors. eta vs tors. theta energy: -2.939
Dist. restrs. and SS energy: 11.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -193.628235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.628235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.762617 (E_RNA)
where:
Base-Base interactions energy: -127.549
where: short stacking energy: -50.975
Base-Backbone interact. energy: -1.457
local terms energy: -77.756977
where:
bonds (distance) C4'-P energy: -24.795
bonds (distance) P-C4' energy: -28.756
flat angles C4'-P-C4' energy: -19.196
flat angles P-C4'-P energy: -5.656
tors. eta vs tors. theta energy: 0.645
Dist. restrs. and SS energy: 13.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -138.566272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.566272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.064961 (E_RNA)
where:
Base-Base interactions energy: -88.872
where: short stacking energy: -38.240
Base-Backbone interact. energy: -0.893
local terms energy: -66.300475
where:
bonds (distance) C4'-P energy: -20.030
bonds (distance) P-C4' energy: -21.983
flat angles C4'-P-C4' energy: -17.839
flat angles P-C4'-P energy: -11.136
tors. eta vs tors. theta energy: 4.688
Dist. restrs. and SS energy: 17.499 (S_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: 7
Temperature: 1.350000
Total energy: -158.665034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.665034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.294269 (E_RNA)
where:
Base-Base interactions energy: -85.752
where: short stacking energy: -30.975
Base-Backbone interact. energy: 0.953
local terms energy: -83.495281
where:
bonds (distance) C4'-P energy: -21.967
bonds (distance) P-C4' energy: -26.184
flat angles C4'-P-C4' energy: -25.989
flat angles P-C4'-P energy: -10.064
tors. eta vs tors. theta energy: 0.709
Dist. restrs. and SS energy: 9.629 (S_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: -301.178339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.178339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.528861 (E_RNA)
where:
Base-Base interactions energy: -200.850
where: short stacking energy: -87.039
Base-Backbone interact. energy: 0.457
local terms energy: -108.135943
where:
bonds (distance) C4'-P energy: -24.634
bonds (distance) P-C4' energy: -24.016
flat angles C4'-P-C4' energy: -30.571
flat angles P-C4'-P energy: -11.901
tors. eta vs tors. theta energy: -17.014
Dist. restrs. and SS energy: 7.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -262.755277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.755277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.183690 (E_RNA)
where:
Base-Base interactions energy: -161.665
where: short stacking energy: -78.381
Base-Backbone interact. energy: -0.235
local terms energy: -106.283734
where:
bonds (distance) C4'-P energy: -20.701
bonds (distance) P-C4' energy: -27.921
flat angles C4'-P-C4' energy: -25.038
flat angles P-C4'-P energy: -15.407
tors. eta vs tors. theta energy: -17.217
Dist. restrs. and SS energy: 5.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -249.347915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.347915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.909940 (E_RNA)
where:
Base-Base interactions energy: -148.899
where: short stacking energy: -57.896
Base-Backbone interact. energy: -0.289
local terms energy: -101.721673
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -19.202
flat angles P-C4'-P energy: -20.706
tors. eta vs tors. theta energy: -7.212
Dist. restrs. and SS energy: 1.562 (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: 7
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -215.109115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.109115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.217812 (E_RNA)
where:
Base-Base interactions energy: -135.591
where: short stacking energy: -64.917
Base-Backbone interact. energy: 1.490
local terms energy: -96.695753
where:
bonds (distance) C4'-P energy: -25.824
bonds (distance) P-C4' energy: -27.810
flat angles C4'-P-C4' energy: -24.262
flat angles P-C4'-P energy: -11.575
tors. eta vs tors. theta energy: -7.225
Dist. restrs. and SS energy: 14.109 (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: 8
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -207.924257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.924257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.826933 (E_RNA)
where:
Base-Base interactions energy: -119.922
where: short stacking energy: -43.003
Base-Backbone interact. energy: -0.498
local terms energy: -96.407125
where:
bonds (distance) C4'-P energy: -23.896
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -20.913
flat angles P-C4'-P energy: -25.563
tors. eta vs tors. theta energy: -0.034
Dist. restrs. and SS energy: 8.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -161.004781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.004781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.856270 (E_RNA)
where:
Base-Base interactions energy: -94.846
where: short stacking energy: -57.024
Base-Backbone interact. energy: -1.089
local terms energy: -80.921025
where:
bonds (distance) C4'-P energy: -18.855
bonds (distance) P-C4' energy: -20.645
flat angles C4'-P-C4' energy: -14.767
flat angles P-C4'-P energy: -13.607
tors. eta vs tors. theta energy: -13.046
Dist. restrs. and SS energy: 15.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -164.570562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.570562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.688461 (E_RNA)
where:
Base-Base interactions energy: -93.087
where: short stacking energy: -35.797
Base-Backbone interact. energy: -0.416
local terms energy: -80.184756
where:
bonds (distance) C4'-P energy: -24.426
bonds (distance) P-C4' energy: -21.867
flat angles C4'-P-C4' energy: -19.451
flat angles P-C4'-P energy: -9.585
tors. eta vs tors. theta energy: -4.855
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: 8, replica: 6
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -206.743807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.743807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.050229 (E_RNA)
where:
Base-Base interactions energy: -133.716
where: short stacking energy: -58.210
Base-Backbone interact. energy: 4.510
local terms energy: -86.723901
where:
bonds (distance) C4'-P energy: -21.341
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -25.885
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -4.047
Dist. restrs. and SS energy: 8.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -282.586382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.586382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.604086 (E_RNA)
where:
Base-Base interactions energy: -187.912
where: short stacking energy: -75.704
Base-Backbone interact. energy: -2.170
local terms energy: -97.761465
where:
bonds (distance) C4'-P energy: -22.429
bonds (distance) P-C4' energy: -24.171
flat angles C4'-P-C4' energy: -20.445
flat angles P-C4'-P energy: -13.294
tors. eta vs tors. theta energy: -17.423
Dist. restrs. and SS energy: 5.018 (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: 9
Temperature: 0.964286
Total energy: -298.910515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.910515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.535670 (E_RNA)
where:
Base-Base interactions energy: -189.944
where: short stacking energy: -97.915
Base-Backbone interact. energy: -0.167
local terms energy: -113.424986
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -25.093
flat angles C4'-P-C4' energy: -27.821
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -20.209
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: 3, replica: 2
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -267.128135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.128135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.504808 (E_RNA)
where:
Base-Base interactions energy: -170.374
where: short stacking energy: -74.251
Base-Backbone interact. energy: -0.198
local terms energy: -98.932647
where:
bonds (distance) C4'-P energy: -26.481
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -23.808
flat angles P-C4'-P energy: -10.517
tors. eta vs tors. theta energy: -7.833
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: 4, replica: 8
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -244.047992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.047992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.172427 (E_RNA)
where:
Base-Base interactions energy: -157.750
where: short stacking energy: -74.555
Base-Backbone interact. energy: -0.374
local terms energy: -89.048570
where:
bonds (distance) C4'-P energy: -28.340
bonds (distance) P-C4' energy: -22.147
flat angles C4'-P-C4' energy: -16.383
flat angles P-C4'-P energy: -12.636
tors. eta vs tors. theta energy: -9.543
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: 5, replica: 7
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -197.798834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.798834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.031599 (E_RNA)
where:
Base-Base interactions energy: -117.945
where: short stacking energy: -75.784
Base-Backbone interact. energy: -1.109
local terms energy: -97.899221
where:
bonds (distance) C4'-P energy: -18.556
bonds (distance) P-C4' energy: -22.877
flat angles C4'-P-C4' energy: -23.968
flat angles P-C4'-P energy: -17.998
tors. eta vs tors. theta energy: -14.500
Dist. restrs. and SS energy: 18.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -187.939430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.939430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.199937 (E_RNA)
where:
Base-Base interactions energy: -111.456
where: short stacking energy: -50.733
Base-Backbone interact. energy: -0.415
local terms energy: -87.328432
where:
bonds (distance) C4'-P energy: -24.659
bonds (distance) P-C4' energy: -28.014
flat angles C4'-P-C4' energy: -11.751
flat angles P-C4'-P energy: -15.183
tors. eta vs tors. theta energy: -7.722
Dist. restrs. and SS energy: 11.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -176.075509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.075509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.287855 (E_RNA)
where:
Base-Base interactions energy: -91.994
where: short stacking energy: -37.937
Base-Backbone interact. energy: -0.319
local terms energy: -88.974422
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -25.357
flat angles C4'-P-C4' energy: -12.792
flat angles P-C4'-P energy: -14.513
tors. eta vs tors. theta energy: -11.223
Dist. restrs. and SS energy: 5.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -196.074285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.074285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.253221 (E_RNA)
where:
Base-Base interactions energy: -126.625
where: short stacking energy: -50.344
Base-Backbone interact. energy: -1.417
local terms energy: -78.210681
where:
bonds (distance) C4'-P energy: -19.019
bonds (distance) P-C4' energy: -19.822
flat angles C4'-P-C4' energy: -21.798
flat angles P-C4'-P energy: -13.764
tors. eta vs tors. theta energy: -3.809
Dist. restrs. and SS energy: 10.179 (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: 10
Temperature: 0.900000
Total energy: -311.895451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.895451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.965119 (E_RNA)
where:
Base-Base interactions energy: -186.208
where: short stacking energy: -102.642
Base-Backbone interact. energy: -0.958
local terms energy: -128.798675
where:
bonds (distance) C4'-P energy: -27.221
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -28.274
flat angles P-C4'-P energy: -22.529
tors. eta vs tors. theta energy: -22.083
Dist. restrs. and SS energy: 4.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -288.621434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.621434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.065881 (E_RNA)
where:
Base-Base interactions energy: -187.520
where: short stacking energy: -97.706
Base-Backbone interact. energy: -0.206
local terms energy: -109.095178
where:
bonds (distance) C4'-P energy: -23.280
bonds (distance) P-C4' energy: -24.682
flat angles C4'-P-C4' energy: -26.386
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -21.161
Dist. restrs. and SS energy: 6.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -266.040571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.040571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.619207 (E_RNA)
where:
Base-Base interactions energy: -157.374
where: short stacking energy: -70.963
Base-Backbone interact. energy: -0.224
local terms energy: -116.021496
where:
bonds (distance) C4'-P energy: -31.457
bonds (distance) P-C4' energy: -30.333
flat angles C4'-P-C4' energy: -29.509
flat angles P-C4'-P energy: -12.825
tors. eta vs tors. theta energy: -11.898
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: 4, replica: 2
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -258.108805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.108805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.660071 (E_RNA)
where:
Base-Base interactions energy: -161.567
where: short stacking energy: -72.233
Base-Backbone interact. energy: -0.451
local terms energy: -98.642255
where:
bonds (distance) C4'-P energy: -22.114
bonds (distance) P-C4' energy: -30.192
flat angles C4'-P-C4' energy: -24.119
flat angles P-C4'-P energy: -15.296
tors. eta vs tors. theta energy: -6.922
Dist. restrs. and SS energy: 2.551 (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: 7
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -208.509526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.509526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.797117 (E_RNA)
where:
Base-Base interactions energy: -126.794
where: short stacking energy: -60.368
Base-Backbone interact. energy: -0.311
local terms energy: -87.610861
where:
bonds (distance) C4'-P energy: -17.238
bonds (distance) P-C4' energy: -28.156
flat angles C4'-P-C4' energy: -23.524
flat angles P-C4'-P energy: -15.043
tors. eta vs tors. theta energy: -3.649
Dist. restrs. and SS energy: 4.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -179.772675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.772675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.046360 (E_RNA)
where:
Base-Base interactions energy: -99.124
where: short stacking energy: -45.073
Base-Backbone interact. energy: 0.001
local terms energy: -94.922464
where:
bonds (distance) C4'-P energy: -21.696
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -23.072
flat angles P-C4'-P energy: -16.886
tors. eta vs tors. theta energy: -5.130
Dist. restrs. and SS energy: 14.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -207.343816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.343816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.511081 (E_RNA)
where:
Base-Base interactions energy: -140.334
where: short stacking energy: -62.486
Base-Backbone interact. energy: 5.422
local terms energy: -80.063259
where:
bonds (distance) C4'-P energy: -17.048
bonds (distance) P-C4' energy: -23.187
flat angles C4'-P-C4' energy: -24.717
flat angles P-C4'-P energy: -7.181
tors. eta vs tors. theta energy: -7.930
Dist. restrs. and SS energy: 7.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -158.744504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.744504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.924582 (E_RNA)
where:
Base-Base interactions energy: -95.951
where: short stacking energy: -41.372
Base-Backbone interact. energy: -0.058
local terms energy: -75.915419
where:
bonds (distance) C4'-P energy: -19.276
bonds (distance) P-C4' energy: -26.460
flat angles C4'-P-C4' energy: -19.754
flat angles P-C4'-P energy: -5.721
tors. eta vs tors. theta energy: -4.704
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: 1, replica: 1
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -302.984928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.984928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.004187 (E_RNA)
where:
Base-Base interactions energy: -188.840
where: short stacking energy: -94.499
Base-Backbone interact. energy: -0.387
local terms energy: -119.776539
where:
bonds (distance) C4'-P energy: -30.620
bonds (distance) P-C4' energy: -32.476
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -9.993
tors. eta vs tors. theta energy: -16.672
Dist. restrs. and SS energy: 6.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -300.124424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.124424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.647470 (E_RNA)
where:
Base-Base interactions energy: -192.749
where: short stacking energy: -102.778
Base-Backbone interact. energy: -0.531
local terms energy: -114.588435
where:
bonds (distance) C4'-P energy: -23.033
bonds (distance) P-C4' energy: -23.097
flat angles C4'-P-C4' energy: -24.063
flat angles P-C4'-P energy: -17.220
tors. eta vs tors. theta energy: -27.175
Dist. restrs. and SS energy: 4.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.221 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -260.689826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.689826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.380336 (E_RNA)
where:
Base-Base interactions energy: -156.538
where: short stacking energy: -77.386
Base-Backbone interact. energy: -0.180
local terms energy: -114.811636
where:
bonds (distance) C4'-P energy: -26.510
bonds (distance) P-C4' energy: -29.521
flat angles C4'-P-C4' energy: -21.287
flat angles P-C4'-P energy: -20.890
tors. eta vs tors. theta energy: -16.604
Dist. restrs. and SS energy: 10.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -279.714808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.714808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.240351 (E_RNA)
where:
Base-Base interactions energy: -188.478
where: short stacking energy: -94.281
Base-Backbone interact. energy: -0.246
local terms energy: -94.517059
where:
bonds (distance) C4'-P energy: -22.752
bonds (distance) P-C4' energy: -26.616
flat angles C4'-P-C4' energy: -20.661
flat angles P-C4'-P energy: -10.626
tors. eta vs tors. theta energy: -13.862
Dist. restrs. and SS energy: 3.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -258.883191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.883191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.418748 (E_RNA)
where:
Base-Base interactions energy: -160.001
where: short stacking energy: -72.242
Base-Backbone interact. energy: -1.440
local terms energy: -99.977847
where:
bonds (distance) C4'-P energy: -22.457
bonds (distance) P-C4' energy: -31.075
flat angles C4'-P-C4' energy: -15.346
flat angles P-C4'-P energy: -16.436
tors. eta vs tors. theta energy: -14.664
Dist. restrs. and SS energy: 2.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -204.777527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.777527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.230836 (E_RNA)
where:
Base-Base interactions energy: -123.420
where: short stacking energy: -61.911
Base-Backbone interact. energy: -1.136
local terms energy: -86.674898
where:
bonds (distance) C4'-P energy: -15.681
bonds (distance) P-C4' energy: -33.062
flat angles C4'-P-C4' energy: -22.334
flat angles P-C4'-P energy: -11.029
tors. eta vs tors. theta energy: -4.569
Dist. restrs. and SS energy: 6.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -177.907914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.907914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.869827 (E_RNA)
where:
Base-Base interactions energy: -104.251
where: short stacking energy: -43.212
Base-Backbone interact. energy: -0.929
local terms energy: -77.689696
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -23.811
flat angles C4'-P-C4' energy: -15.440
flat angles P-C4'-P energy: -7.393
tors. eta vs tors. theta energy: -3.372
Dist. restrs. and SS energy: 4.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -174.946210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.946210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.910644 (E_RNA)
where:
Base-Base interactions energy: -109.387
where: short stacking energy: -49.606
Base-Backbone interact. energy: 0.647
local terms energy: -73.171166
where:
bonds (distance) C4'-P energy: -18.623
bonds (distance) P-C4' energy: -22.839
flat angles C4'-P-C4' energy: -13.145
flat angles P-C4'-P energy: -12.237
tors. eta vs tors. theta energy: -6.327
Dist. restrs. and SS energy: 6.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -315.837663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.837663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.768013 (E_RNA)
where:
Base-Base interactions energy: -201.892
where: short stacking energy: -102.101
Base-Backbone interact. energy: -0.087
local terms energy: -119.789292
where:
bonds (distance) C4'-P energy: -24.268
bonds (distance) P-C4' energy: -26.922
flat angles C4'-P-C4' energy: -29.812
flat angles P-C4'-P energy: -16.469
tors. eta vs tors. theta energy: -22.318
Dist. restrs. and SS energy: 5.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -309.688901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.688901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.327965 (E_RNA)
where:
Base-Base interactions energy: -198.936
where: short stacking energy: -98.917
Base-Backbone interact. energy: 2.135
local terms energy: -116.573234
where:
bonds (distance) C4'-P energy: -32.060
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -20.589
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -21.210
Dist. restrs. and SS energy: 3.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -274.378843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.378843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.608707 (E_RNA)
where:
Base-Base interactions energy: -175.877
where: short stacking energy: -70.235
Base-Backbone interact. energy: -1.182
local terms energy: -102.549991
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -23.475
flat angles P-C4'-P energy: -14.368
tors. eta vs tors. theta energy: -9.927
Dist. restrs. and SS energy: 5.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -252.723601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.723601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.769859 (E_RNA)
where:
Base-Base interactions energy: -158.099
where: short stacking energy: -82.455
Base-Backbone interact. energy: -0.819
local terms energy: -105.122719
where:
bonds (distance) C4'-P energy: -22.907
bonds (distance) P-C4' energy: -30.565
flat angles C4'-P-C4' energy: -18.637
flat angles P-C4'-P energy: -14.480
tors. eta vs tors. theta energy: -18.533
Dist. restrs. and SS energy: 11.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -229.602711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.602711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.812336 (E_RNA)
where:
Base-Base interactions energy: -144.433
where: short stacking energy: -64.016
Base-Backbone interact. energy: -1.170
local terms energy: -93.209152
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -25.406
flat angles C4'-P-C4' energy: -25.742
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -5.801
Dist. restrs. and SS energy: 9.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -256.729574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.729574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.901361 (E_RNA)
where:
Base-Base interactions energy: -168.576
where: short stacking energy: -67.667
Base-Backbone interact. energy: 0.863
local terms energy: -90.187864
where:
bonds (distance) C4'-P energy: -20.197
bonds (distance) P-C4' energy: -30.243
flat angles C4'-P-C4' energy: -14.715
flat angles P-C4'-P energy: -12.827
tors. eta vs tors. theta energy: -12.207
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -224.898839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.898839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.221098 (E_RNA)
where:
Base-Base interactions energy: -130.723
where: short stacking energy: -69.197
Base-Backbone interact. energy: -0.569
local terms energy: -99.929564
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -24.892
flat angles C4'-P-C4' energy: -17.451
flat angles P-C4'-P energy: -16.317
tors. eta vs tors. theta energy: -16.384
Dist. restrs. and SS energy: 6.322 (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: 6
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -168.619759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.619759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.618168 (E_RNA)
where:
Base-Base interactions energy: -103.083
where: short stacking energy: -40.053
Base-Backbone interact. energy: 0.822
local terms energy: -73.357886
where:
bonds (distance) C4'-P energy: -23.790
bonds (distance) P-C4' energy: -26.677
flat angles C4'-P-C4' energy: -16.392
flat angles P-C4'-P energy: -7.389
tors. eta vs tors. theta energy: 0.890
Dist. restrs. and SS energy: 6.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -323.832901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.832901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.780921 (E_RNA)
where:
Base-Base interactions energy: -208.283
where: short stacking energy: -93.648
Base-Backbone interact. energy: -0.505
local terms energy: -118.992121
where:
bonds (distance) C4'-P energy: -24.460
bonds (distance) P-C4' energy: -28.864
flat angles C4'-P-C4' energy: -25.608
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -20.909
Dist. restrs. and SS energy: 3.948 (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: 13
Temperature: 0.964286
Total energy: -320.484071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.484071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.819525 (E_RNA)
where:
Base-Base interactions energy: -219.661
where: short stacking energy: -101.359
Base-Backbone interact. energy: -0.981
local terms energy: -103.596357
where:
bonds (distance) C4'-P energy: -26.684
bonds (distance) P-C4' energy: -21.174
flat angles C4'-P-C4' energy: -19.863
flat angles P-C4'-P energy: -17.034
tors. eta vs tors. theta energy: -18.841
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.419 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -281.370717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.370717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.570920 (E_RNA)
where:
Base-Base interactions energy: -183.116
where: short stacking energy: -75.676
Base-Backbone interact. energy: -1.117
local terms energy: -99.337396
where:
bonds (distance) C4'-P energy: -29.321
bonds (distance) P-C4' energy: -25.065
flat angles C4'-P-C4' energy: -23.678
flat angles P-C4'-P energy: -8.727
tors. eta vs tors. theta energy: -12.546
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: 4
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -241.688346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.688346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.773092 (E_RNA)
where:
Base-Base interactions energy: -158.518
where: short stacking energy: -64.350
Base-Backbone interact. energy: 0.041
local terms energy: -88.296197
where:
bonds (distance) C4'-P energy: -18.534
bonds (distance) P-C4' energy: -23.822
flat angles C4'-P-C4' energy: -23.119
flat angles P-C4'-P energy: -16.243
tors. eta vs tors. theta energy: -6.578
Dist. restrs. and SS energy: 5.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -225.178323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.178323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.104647 (E_RNA)
where:
Base-Base interactions energy: -137.685
where: short stacking energy: -63.225
Base-Backbone interact. energy: -0.201
local terms energy: -99.217912
where:
bonds (distance) C4'-P energy: -29.055
bonds (distance) P-C4' energy: -19.537
flat angles C4'-P-C4' energy: -19.536
flat angles P-C4'-P energy: -17.482
tors. eta vs tors. theta energy: -13.609
Dist. restrs. and SS energy: 11.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -255.506510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.506510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.997914 (E_RNA)
where:
Base-Base interactions energy: -150.299
where: short stacking energy: -61.948
Base-Backbone interact. energy: -0.289
local terms energy: -107.553860
where:
bonds (distance) C4'-P energy: -21.076
bonds (distance) P-C4' energy: -30.934
flat angles C4'-P-C4' energy: -29.167
flat angles P-C4'-P energy: -18.091
tors. eta vs tors. theta energy: -8.287
Dist. restrs. and SS energy: 2.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -255.567441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.567441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.712844 (E_RNA)
where:
Base-Base interactions energy: -170.387
where: short stacking energy: -69.242
Base-Backbone interact. energy: -0.679
local terms energy: -87.646750
where:
bonds (distance) C4'-P energy: -23.272
bonds (distance) P-C4' energy: -20.287
flat angles C4'-P-C4' energy: -23.432
flat angles P-C4'-P energy: -7.004
tors. eta vs tors. theta energy: -13.652
Dist. restrs. and SS energy: 3.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -229.140952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.140952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.233529 (E_RNA)
where:
Base-Base interactions energy: -147.476
where: short stacking energy: -57.328
Base-Backbone interact. energy: -1.475
local terms energy: -90.603462
where:
bonds (distance) C4'-P energy: -23.613
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -21.250
flat angles P-C4'-P energy: -15.988
tors. eta vs tors. theta energy: -4.486
Dist. restrs. and SS energy: 8.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -347.581491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.581491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.656946 (E_RNA)
where:
Base-Base interactions energy: -233.580
where: short stacking energy: -97.761
Base-Backbone interact. energy: -1.701
local terms energy: -115.353211
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -25.169
flat angles C4'-P-C4' energy: -25.473
flat angles P-C4'-P energy: -15.495
tors. eta vs tors. theta energy: -22.703
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -302.334937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.334937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.969729 (E_RNA)
where:
Base-Base interactions energy: -187.263
where: short stacking energy: -92.693
Base-Backbone interact. energy: -1.858
local terms energy: -118.848429
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -28.178
flat angles P-C4'-P energy: -17.633
tors. eta vs tors. theta energy: -18.272
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: 2
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -290.472062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.472062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.658904 (E_RNA)
where:
Base-Base interactions energy: -190.167
where: short stacking energy: -77.354
Base-Backbone interact. energy: 0.047
local terms energy: -108.538887
where:
bonds (distance) C4'-P energy: -26.543
bonds (distance) P-C4' energy: -31.187
flat angles C4'-P-C4' energy: -23.077
flat angles P-C4'-P energy: -16.280
tors. eta vs tors. theta energy: -11.452
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: 4, replica: 4
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -257.474437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.474437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.269354 (E_RNA)
where:
Base-Base interactions energy: -167.148
where: short stacking energy: -72.784
Base-Backbone interact. energy: -1.024
local terms energy: -97.096715
where:
bonds (distance) C4'-P energy: -23.159
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -20.499
flat angles P-C4'-P energy: -14.903
tors. eta vs tors. theta energy: -10.047
Dist. restrs. and SS energy: 7.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -285.349140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.349140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.755339 (E_RNA)
where:
Base-Base interactions energy: -197.068
where: short stacking energy: -85.898
Base-Backbone interact. energy: -1.190
local terms energy: -88.497978
where:
bonds (distance) C4'-P energy: -20.273
bonds (distance) P-C4' energy: -21.944
flat angles C4'-P-C4' energy: -20.484
flat angles P-C4'-P energy: -13.885
tors. eta vs tors. theta energy: -11.911
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: 8
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -215.664988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.664988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.715171 (E_RNA)
where:
Base-Base interactions energy: -134.091
where: short stacking energy: -62.875
Base-Backbone interact. energy: -0.979
local terms energy: -90.644432
where:
bonds (distance) C4'-P energy: -19.292
bonds (distance) P-C4' energy: -29.868
flat angles C4'-P-C4' energy: -23.977
flat angles P-C4'-P energy: -10.529
tors. eta vs tors. theta energy: -6.979
Dist. restrs. and SS energy: 10.050 (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: 5
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -279.859703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.859703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.513095 (E_RNA)
where:
Base-Base interactions energy: -188.850
where: short stacking energy: -84.320
Base-Backbone interact. energy: -0.365
local terms energy: -92.297990
where:
bonds (distance) C4'-P energy: -17.159
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -19.376
flat angles P-C4'-P energy: -17.238
tors. eta vs tors. theta energy: -12.980
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: 8, replica: 6
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -261.263305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.263305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.014734 (E_RNA)
where:
Base-Base interactions energy: -170.348
where: short stacking energy: -71.373
Base-Backbone interact. energy: -1.253
local terms energy: -92.433245
where:
bonds (distance) C4'-P energy: -23.053
bonds (distance) P-C4' energy: -19.135
flat angles C4'-P-C4' energy: -26.710
flat angles P-C4'-P energy: -10.319
tors. eta vs tors. theta energy: -13.216
Dist. restrs. and SS energy: 2.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -342.930248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.930248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.090004 (E_RNA)
where:
Base-Base interactions energy: -225.228
where: short stacking energy: -103.189
Base-Backbone interact. energy: -2.039
local terms energy: -118.822917
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -30.753
flat angles C4'-P-C4' energy: -26.983
flat angles P-C4'-P energy: -15.478
tors. eta vs tors. theta energy: -21.029
Dist. restrs. and SS energy: 3.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -303.380041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.380041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.908426 (E_RNA)
where:
Base-Base interactions energy: -195.074
where: short stacking energy: -95.563
Base-Backbone interact. energy: -0.288
local terms energy: -113.546306
where:
bonds (distance) C4'-P energy: -20.478
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -26.702
flat angles P-C4'-P energy: -13.902
tors. eta vs tors. theta energy: -23.065
Dist. restrs. and SS energy: 5.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -288.912415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.912415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.257225 (E_RNA)
where:
Base-Base interactions energy: -191.165
where: short stacking energy: -79.884
Base-Backbone interact. energy: -0.243
local terms energy: -103.849416
where:
bonds (distance) C4'-P energy: -21.463
bonds (distance) P-C4' energy: -29.324
flat angles C4'-P-C4' energy: -25.020
flat angles P-C4'-P energy: -16.921
tors. eta vs tors. theta energy: -11.122
Dist. restrs. and SS energy: 6.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -306.690054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.690054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.532430 (E_RNA)
where:
Base-Base interactions energy: -201.718
where: short stacking energy: -82.645
Base-Backbone interact. energy: -0.822
local terms energy: -104.992409
where:
bonds (distance) C4'-P energy: -22.818
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -20.792
flat angles P-C4'-P energy: -14.160
tors. eta vs tors. theta energy: -18.953
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -241.498235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.498235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.050854 (E_RNA)
where:
Base-Base interactions energy: -154.013
where: short stacking energy: -70.134
Base-Backbone interact. energy: -1.401
local terms energy: -91.636932
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -18.410
flat angles C4'-P-C4' energy: -17.383
flat angles P-C4'-P energy: -18.337
tors. eta vs tors. theta energy: -11.062
Dist. restrs. and SS energy: 5.553 (S_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: -288.728387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.032085 (E_RNA)
where:
Base-Base interactions energy: -183.832
where: short stacking energy: -87.532
Base-Backbone interact. energy: 0.504
local terms energy: -110.704220
where:
bonds (distance) C4'-P energy: -21.908
bonds (distance) P-C4' energy: -25.620
flat angles C4'-P-C4' energy: -22.303
flat angles P-C4'-P energy: -16.558
tors. eta vs tors. theta energy: -24.315
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: 7, replica: 8
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -208.852673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.852673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.323077 (E_RNA)
where:
Base-Base interactions energy: -120.090
where: short stacking energy: -45.450
Base-Backbone interact. energy: -0.236
local terms energy: -99.996870
where:
bonds (distance) C4'-P energy: -23.076
bonds (distance) P-C4' energy: -25.919
flat angles C4'-P-C4' energy: -26.458
flat angles P-C4'-P energy: -22.005
tors. eta vs tors. theta energy: -2.539
Dist. restrs. and SS energy: 11.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -262.279174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.279174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.337653 (E_RNA)
where:
Base-Base interactions energy: -164.996
where: short stacking energy: -64.316
Base-Backbone interact. energy: -1.169
local terms energy: -100.173273
where:
bonds (distance) C4'-P energy: -22.743
bonds (distance) P-C4' energy: -28.637
flat angles C4'-P-C4' energy: -23.880
flat angles P-C4'-P energy: -10.134
tors. eta vs tors. theta energy: -14.779
Dist. restrs. and SS energy: 4.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -330.423146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.423146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.202162 (E_RNA)
where:
Base-Base interactions energy: -218.337
where: short stacking energy: -92.288
Base-Backbone interact. energy: -1.007
local terms energy: -116.785403
where:
bonds (distance) C4'-P energy: -29.251
bonds (distance) P-C4' energy: -29.917
flat angles C4'-P-C4' energy: -30.462
flat angles P-C4'-P energy: -15.692
tors. eta vs tors. theta energy: -11.464
Dist. restrs. and SS energy: 4.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -307.139554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.139554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.013385 (E_RNA)
where:
Base-Base interactions energy: -197.400
where: short stacking energy: -94.508
Base-Backbone interact. energy: -0.140
local terms energy: -113.473597
where:
bonds (distance) C4'-P energy: -25.256
bonds (distance) P-C4' energy: -27.843
flat angles C4'-P-C4' energy: -27.852
flat angles P-C4'-P energy: -12.028
tors. eta vs tors. theta energy: -20.495
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: 3, replica: 7
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -329.528630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.528630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.321601 (E_RNA)
where:
Base-Base interactions energy: -214.087
where: short stacking energy: -88.696
Base-Backbone interact. energy: -0.014
local terms energy: -117.221297
where:
bonds (distance) C4'-P energy: -26.087
bonds (distance) P-C4' energy: -32.306
flat angles C4'-P-C4' energy: -26.957
flat angles P-C4'-P energy: -11.387
tors. eta vs tors. theta energy: -20.484
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -251.716834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.716834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.932137 (E_RNA)
where:
Base-Base interactions energy: -153.460
where: short stacking energy: -75.214
Base-Backbone interact. energy: -0.643
local terms energy: -101.828844
where:
bonds (distance) C4'-P energy: -27.365
bonds (distance) P-C4' energy: -19.832
flat angles C4'-P-C4' energy: -23.015
flat angles P-C4'-P energy: -19.441
tors. eta vs tors. theta energy: -12.176
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: 5
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -299.151538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.151538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.501550 (E_RNA)
where:
Base-Base interactions energy: -193.934
where: short stacking energy: -85.232
Base-Backbone interact. energy: -0.115
local terms energy: -107.453068
where:
bonds (distance) C4'-P energy: -23.653
bonds (distance) P-C4' energy: -25.727
flat angles C4'-P-C4' energy: -21.370
flat angles P-C4'-P energy: -18.639
tors. eta vs tors. theta energy: -18.064
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -243.358258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.358258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.729015 (E_RNA)
where:
Base-Base interactions energy: -141.273
where: short stacking energy: -59.195
Base-Backbone interact. energy: 1.131
local terms energy: -112.586823
where:
bonds (distance) C4'-P energy: -26.630
bonds (distance) P-C4' energy: -32.035
flat angles C4'-P-C4' energy: -24.178
flat angles P-C4'-P energy: -13.588
tors. eta vs tors. theta energy: -16.154
Dist. restrs. and SS energy: 9.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -275.242150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.242150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.021859 (E_RNA)
where:
Base-Base interactions energy: -179.218
where: short stacking energy: -70.901
Base-Backbone interact. energy: -0.597
local terms energy: -98.376253
where:
bonds (distance) C4'-P energy: -20.477
bonds (distance) P-C4' energy: -25.572
flat angles C4'-P-C4' energy: -26.670
flat angles P-C4'-P energy: -11.288
tors. eta vs tors. theta energy: -14.369
Dist. restrs. and SS energy: 2.780 (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: 16
Temperature: 1.350000
Total energy: -193.784375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.784375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.277790 (E_RNA)
where:
Base-Base interactions energy: -129.243
where: short stacking energy: -50.166
Base-Backbone interact. energy: -0.698
local terms energy: -71.336632
where:
bonds (distance) C4'-P energy: -22.579
bonds (distance) P-C4' energy: -17.127
flat angles C4'-P-C4' energy: -17.185
flat angles P-C4'-P energy: -7.423
tors. eta vs tors. theta energy: -7.022
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: 1, replica: 3
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -327.860657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.860657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.819755 (E_RNA)
where:
Base-Base interactions energy: -231.688
where: short stacking energy: -94.648
Base-Backbone interact. energy: -1.490
local terms energy: -98.717471
where:
bonds (distance) C4'-P energy: -22.160
bonds (distance) P-C4' energy: -25.441
flat angles C4'-P-C4' energy: -22.292
flat angles P-C4'-P energy: -15.510
tors. eta vs tors. theta energy: -13.314
Dist. restrs. and SS energy: 3.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -357.412566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.412566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.791796 (E_RNA)
where:
Base-Base interactions energy: -237.274
where: short stacking energy: -100.226
Base-Backbone interact. energy: -1.135
local terms energy: -120.383119
where:
bonds (distance) C4'-P energy: -19.965
bonds (distance) P-C4' energy: -31.941
flat angles C4'-P-C4' energy: -23.117
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -23.313
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: 3, replica: 1
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -280.676673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.676673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.327125 (E_RNA)
where:
Base-Base interactions energy: -168.547
where: short stacking energy: -69.221
Base-Backbone interact. energy: -1.176
local terms energy: -116.603893
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -31.668
flat angles C4'-P-C4' energy: -25.669
flat angles P-C4'-P energy: -18.159
tors. eta vs tors. theta energy: -12.358
Dist. restrs. and SS energy: 5.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -302.609480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.609480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.947512 (E_RNA)
where:
Base-Base interactions energy: -195.166
where: short stacking energy: -82.692
Base-Backbone interact. energy: 0.164
local terms energy: -111.944942
where:
bonds (distance) C4'-P energy: -25.347
bonds (distance) P-C4' energy: -27.424
flat angles C4'-P-C4' energy: -20.485
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -18.411
Dist. restrs. and SS energy: 4.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -273.527920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.527920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.481765 (E_RNA)
where:
Base-Base interactions energy: -173.993
where: short stacking energy: -91.864
Base-Backbone interact. energy: -0.676
local terms energy: -101.813150
where:
bonds (distance) C4'-P energy: -26.278
bonds (distance) P-C4' energy: -23.379
flat angles C4'-P-C4' energy: -24.993
flat angles P-C4'-P energy: -15.190
tors. eta vs tors. theta energy: -11.974
Dist. restrs. and SS energy: 2.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -284.466126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.466126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.142428 (E_RNA)
where:
Base-Base interactions energy: -203.732
where: short stacking energy: -84.871
Base-Backbone interact. energy: 0.433
local terms energy: -82.843422
where:
bonds (distance) C4'-P energy: -14.566
bonds (distance) P-C4' energy: -26.164
flat angles C4'-P-C4' energy: -17.730
flat angles P-C4'-P energy: -11.089
tors. eta vs tors. theta energy: -13.295
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: 7, replica: 4
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -201.536758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.536758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.425246 (E_RNA)
where:
Base-Base interactions energy: -120.321
where: short stacking energy: -56.816
Base-Backbone interact. energy: -0.670
local terms energy: -92.434310
where:
bonds (distance) C4'-P energy: -20.534
bonds (distance) P-C4' energy: -21.939
flat angles C4'-P-C4' energy: -22.426
flat angles P-C4'-P energy: -17.615
tors. eta vs tors. theta energy: -9.920
Dist. restrs. and SS energy: 11.888 (S_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: 17
Temperature: 1.350000
Total energy: -177.833760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.833760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.946070 (E_RNA)
where:
Base-Base interactions energy: -95.867
where: short stacking energy: -49.054
Base-Backbone interact. energy: -1.316
local terms energy: -92.763703
where:
bonds (distance) C4'-P energy: -24.715
bonds (distance) P-C4' energy: -19.792
flat angles C4'-P-C4' energy: -27.010
flat angles P-C4'-P energy: -18.170
tors. eta vs tors. theta energy: -3.077
Dist. restrs. and SS energy: 12.112 (S_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: 18
Temperature: 0.900000
Total energy: -369.745771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.745771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.888989 (E_RNA)
where:
Base-Base interactions energy: -260.640
where: short stacking energy: -106.215
Base-Backbone interact. energy: -0.392
local terms energy: -109.857746
where:
bonds (distance) C4'-P energy: -25.045
bonds (distance) P-C4' energy: -22.897
flat angles C4'-P-C4' energy: -24.566
flat angles P-C4'-P energy: -17.062
tors. eta vs tors. theta energy: -20.288
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -320.564237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.564237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.191473 (E_RNA)
where:
Base-Base interactions energy: -224.039
where: short stacking energy: -84.724
Base-Backbone interact. energy: -0.720
local terms energy: -98.431984
where:
bonds (distance) C4'-P energy: -26.655
bonds (distance) P-C4' energy: -18.695
flat angles C4'-P-C4' energy: -26.505
flat angles P-C4'-P energy: -15.591
tors. eta vs tors. theta energy: -10.985
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 18
Temperature: 1.028571
Total energy: -334.170319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.170319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.822993 (E_RNA)
where:
Base-Base interactions energy: -214.794
where: short stacking energy: -98.622
Base-Backbone interact. energy: -0.548
local terms energy: -121.481117
where:
bonds (distance) C4'-P energy: -28.795
bonds (distance) P-C4' energy: -32.210
flat angles C4'-P-C4' energy: -22.736
flat angles P-C4'-P energy: -16.199
tors. eta vs tors. theta energy: -21.541
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -269.941144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.941144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.965376 (E_RNA)
where:
Base-Base interactions energy: -168.438
where: short stacking energy: -69.450
Base-Backbone interact. energy: -0.949
local terms energy: -105.692021
where:
bonds (distance) C4'-P energy: -21.933
bonds (distance) P-C4' energy: -28.935
flat angles C4'-P-C4' energy: -29.004
flat angles P-C4'-P energy: -12.435
tors. eta vs tors. theta energy: -13.384
Dist. restrs. and SS energy: 5.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -301.584242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.584242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.696901 (E_RNA)
where:
Base-Base interactions energy: -207.458
where: short stacking energy: -93.837
Base-Backbone interact. energy: -0.377
local terms energy: -94.862580
where:
bonds (distance) C4'-P energy: -21.094
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -20.773
flat angles P-C4'-P energy: -13.280
tors. eta vs tors. theta energy: -16.892
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -263.089217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.089217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.038094 (E_RNA)
where:
Base-Base interactions energy: -168.895
where: short stacking energy: -84.581
Base-Backbone interact. energy: 0.346
local terms energy: -99.899424
where:
bonds (distance) C4'-P energy: -25.296
bonds (distance) P-C4' energy: -22.995
flat angles C4'-P-C4' energy: -28.161
flat angles P-C4'-P energy: -15.408
tors. eta vs tors. theta energy: -8.039
Dist. restrs. and SS energy: 4.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -199.798652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.798652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.256281 (E_RNA)
where:
Base-Base interactions energy: -124.673
where: short stacking energy: -55.243
Base-Backbone interact. energy: -0.232
local terms energy: -85.350880
where:
bonds (distance) C4'-P energy: -21.436
bonds (distance) P-C4' energy: -18.379
flat angles C4'-P-C4' energy: -25.987
flat angles P-C4'-P energy: -14.857
tors. eta vs tors. theta energy: -4.692
Dist. restrs. and SS energy: 10.458 (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: 4
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -184.724878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.724878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.496893 (E_RNA)
where:
Base-Base interactions energy: -99.737
where: short stacking energy: -45.984
Base-Backbone interact. energy: -0.439
local terms energy: -94.320836
where:
bonds (distance) C4'-P energy: -21.868
bonds (distance) P-C4' energy: -20.196
flat angles C4'-P-C4' energy: -29.931
flat angles P-C4'-P energy: -12.257
tors. eta vs tors. theta energy: -10.069
Dist. restrs. and SS energy: 9.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -400.123435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.123435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.485595 (E_RNA)
where:
Base-Base interactions energy: -275.810
where: short stacking energy: -111.444
Base-Backbone interact. energy: -1.987
local terms energy: -122.688561
where:
bonds (distance) C4'-P energy: -25.843
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -30.189
flat angles P-C4'-P energy: -13.887
tors. eta vs tors. theta energy: -22.802
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: 2, replica: 5
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -335.475543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.475543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.361879 (E_RNA)
where:
Base-Base interactions energy: -218.136
where: short stacking energy: -104.386
Base-Backbone interact. energy: -0.456
local terms energy: -118.769646
where:
bonds (distance) C4'-P energy: -22.866
bonds (distance) P-C4' energy: -30.948
flat angles C4'-P-C4' energy: -24.095
flat angles P-C4'-P energy: -18.355
tors. eta vs tors. theta energy: -22.506
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -307.581067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.581067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.422225 (E_RNA)
where:
Base-Base interactions energy: -211.721
where: short stacking energy: -85.191
Base-Backbone interact. energy: -1.249
local terms energy: -95.452766
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -20.139
flat angles C4'-P-C4' energy: -22.270
flat angles P-C4'-P energy: -17.820
tors. eta vs tors. theta energy: -9.210
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -330.982609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.982609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.873351 (E_RNA)
where:
Base-Base interactions energy: -218.934
where: short stacking energy: -93.641
Base-Backbone interact. energy: -1.236
local terms energy: -111.703794
where:
bonds (distance) C4'-P energy: -15.593
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -32.806
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: -22.453
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -249.313303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.313303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.756896 (E_RNA)
where:
Base-Base interactions energy: -160.793
where: short stacking energy: -61.311
Base-Backbone interact. energy: -1.305
local terms energy: -91.659215
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -24.031
flat angles C4'-P-C4' energy: -23.189
flat angles P-C4'-P energy: -6.564
tors. eta vs tors. theta energy: -13.594
Dist. restrs. and SS energy: 4.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -216.189867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.189867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.102183 (E_RNA)
where:
Base-Base interactions energy: -125.051
where: short stacking energy: -59.146
Base-Backbone interact. energy: -1.203
local terms energy: -99.848695
where:
bonds (distance) C4'-P energy: -27.193
bonds (distance) P-C4' energy: -30.655
flat angles C4'-P-C4' energy: -23.801
flat angles P-C4'-P energy: -6.758
tors. eta vs tors. theta energy: -11.441
Dist. restrs. and SS energy: 9.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -258.506708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.506708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.180071 (E_RNA)
where:
Base-Base interactions energy: -169.190
where: short stacking energy: -71.891
Base-Backbone interact. energy: -1.549
local terms energy: -90.440605
where:
bonds (distance) C4'-P energy: -27.281
bonds (distance) P-C4' energy: -25.895
flat angles C4'-P-C4' energy: -13.372
flat angles P-C4'-P energy: -11.700
tors. eta vs tors. theta energy: -12.193
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: 4
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -208.693590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.693590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.361496 (E_RNA)
where:
Base-Base interactions energy: -118.050
where: short stacking energy: -47.168
Base-Backbone interact. energy: -0.773
local terms energy: -96.538887
where:
bonds (distance) C4'-P energy: -23.926
bonds (distance) P-C4' energy: -22.460
flat angles C4'-P-C4' energy: -24.857
flat angles P-C4'-P energy: -18.426
tors. eta vs tors. theta energy: -6.870
Dist. restrs. and SS energy: 6.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -392.094539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.094539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.629568 (E_RNA)
where:
Base-Base interactions energy: -274.380
where: short stacking energy: -119.075
Base-Backbone interact. energy: -1.027
local terms energy: -118.222810
where:
bonds (distance) C4'-P energy: -22.698
bonds (distance) P-C4' energy: -25.451
flat angles C4'-P-C4' energy: -28.297
flat angles P-C4'-P energy: -14.134
tors. eta vs tors. theta energy: -27.642
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -348.776413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.776413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.205309 (E_RNA)
where:
Base-Base interactions energy: -226.391
where: short stacking energy: -102.541
Base-Backbone interact. energy: 1.067
local terms energy: -123.880660
where:
bonds (distance) C4'-P energy: -30.844
bonds (distance) P-C4' energy: -26.868
flat angles C4'-P-C4' energy: -27.832
flat angles P-C4'-P energy: -17.068
tors. eta vs tors. theta energy: -21.269
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -314.420104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.420104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.797350 (E_RNA)
where:
Base-Base interactions energy: -204.706
where: short stacking energy: -85.054
Base-Backbone interact. energy: -0.469
local terms energy: -110.621768
where:
bonds (distance) C4'-P energy: -20.816
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -27.527
flat angles P-C4'-P energy: -16.523
tors. eta vs tors. theta energy: -17.987
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: 3
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -306.609210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.609210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.584997 (E_RNA)
where:
Base-Base interactions energy: -210.094
where: short stacking energy: -93.196
Base-Backbone interact. energy: -0.537
local terms energy: -97.953650
where:
bonds (distance) C4'-P energy: -22.281
bonds (distance) P-C4' energy: -24.999
flat angles C4'-P-C4' energy: -27.920
flat angles P-C4'-P energy: -12.290
tors. eta vs tors. theta energy: -10.463
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: 5, replica: 1
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -254.756942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.756942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.287602 (E_RNA)
where:
Base-Base interactions energy: -159.944
where: short stacking energy: -83.949
Base-Backbone interact. energy: 0.521
local terms energy: -102.865239
where:
bonds (distance) C4'-P energy: -16.404
bonds (distance) P-C4' energy: -24.326
flat angles C4'-P-C4' energy: -24.273
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -16.066
Dist. restrs. and SS energy: 7.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -178.446064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.446064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.405802 (E_RNA)
where:
Base-Base interactions energy: -112.464
where: short stacking energy: -47.865
Base-Backbone interact. energy: -0.999
local terms energy: -74.942763
where:
bonds (distance) C4'-P energy: -21.122
bonds (distance) P-C4' energy: -18.631
flat angles C4'-P-C4' energy: -21.955
flat angles P-C4'-P energy: -11.374
tors. eta vs tors. theta energy: -1.862
Dist. restrs. and SS energy: 9.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -253.497072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.497072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.420395 (E_RNA)
where:
Base-Base interactions energy: -150.848
where: short stacking energy: -62.547
Base-Backbone interact. energy: -0.714
local terms energy: -103.657238
where:
bonds (distance) C4'-P energy: -28.757
bonds (distance) P-C4' energy: -23.587
flat angles C4'-P-C4' energy: -24.386
flat angles P-C4'-P energy: -16.444
tors. eta vs tors. theta energy: -10.484
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -201.558173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.558173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.113254 (E_RNA)
where:
Base-Base interactions energy: -129.180
where: short stacking energy: -49.754
Base-Backbone interact. energy: -0.683
local terms energy: -82.249491
where:
bonds (distance) C4'-P energy: -16.969
bonds (distance) P-C4' energy: -21.196
flat angles C4'-P-C4' energy: -22.747
flat angles P-C4'-P energy: -19.628
tors. eta vs tors. theta energy: -1.709
Dist. restrs. and SS energy: 10.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -393.522008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.522008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.657595 (E_RNA)
where:
Base-Base interactions energy: -275.829
where: short stacking energy: -114.559
Base-Backbone interact. energy: -0.472
local terms energy: -118.356752
where:
bonds (distance) C4'-P energy: -23.207
bonds (distance) P-C4' energy: -28.832
flat angles C4'-P-C4' energy: -27.344
flat angles P-C4'-P energy: -14.182
tors. eta vs tors. theta energy: -24.793
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: 2, replica: 6
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -340.975292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.975292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.876387 (E_RNA)
where:
Base-Base interactions energy: -220.100
where: short stacking energy: -106.428
Base-Backbone interact. energy: -0.207
local terms energy: -125.570207
where:
bonds (distance) C4'-P energy: -28.894
bonds (distance) P-C4' energy: -25.428
flat angles C4'-P-C4' energy: -24.124
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -26.204
Dist. restrs. and SS energy: 4.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -341.956933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.956933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.398716 (E_RNA)
where:
Base-Base interactions energy: -224.503
where: short stacking energy: -113.428
Base-Backbone interact. energy: -0.250
local terms energy: -121.645660
where:
bonds (distance) C4'-P energy: -27.508
bonds (distance) P-C4' energy: -22.070
flat angles C4'-P-C4' energy: -27.677
flat angles P-C4'-P energy: -12.113
tors. eta vs tors. theta energy: -32.277
Dist. restrs. and SS energy: 4.442 (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: 21
Temperature: 1.092857
Total energy: -299.073810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.073810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.597722 (E_RNA)
where:
Base-Base interactions energy: -205.516
where: short stacking energy: -86.956
Base-Backbone interact. energy: -0.916
local terms energy: -93.165863
where:
bonds (distance) C4'-P energy: -21.273
bonds (distance) P-C4' energy: -20.859
flat angles C4'-P-C4' energy: -23.930
flat angles P-C4'-P energy: -14.096
tors. eta vs tors. theta energy: -13.008
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -249.932101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.932101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.545022 (E_RNA)
where:
Base-Base interactions energy: -160.897
where: short stacking energy: -65.044
Base-Backbone interact. energy: 0.618
local terms energy: -94.266461
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -24.524
flat angles C4'-P-C4' energy: -23.258
flat angles P-C4'-P energy: -19.267
tors. eta vs tors. theta energy: -2.659
Dist. restrs. and SS energy: 4.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -247.742703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.742703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.792388 (E_RNA)
where:
Base-Base interactions energy: -155.555
where: short stacking energy: -65.178
Base-Backbone interact. energy: -0.284
local terms energy: -95.954133
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -26.536
flat angles C4'-P-C4' energy: -23.638
flat angles P-C4'-P energy: -5.689
tors. eta vs tors. theta energy: -16.038
Dist. restrs. and SS energy: 4.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -210.500681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.500681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.204074 (E_RNA)
where:
Base-Base interactions energy: -131.105
where: short stacking energy: -58.078
Base-Backbone interact. energy: 0.280
local terms energy: -91.379321
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -24.563
flat angles C4'-P-C4' energy: -18.453
flat angles P-C4'-P energy: -15.189
tors. eta vs tors. theta energy: -4.194
Dist. restrs. and SS energy: 11.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -200.542963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.542963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.502448 (E_RNA)
where:
Base-Base interactions energy: -122.382
where: short stacking energy: -46.605
Base-Backbone interact. energy: 1.160
local terms energy: -86.280734
where:
bonds (distance) C4'-P energy: -18.865
bonds (distance) P-C4' energy: -29.200
flat angles C4'-P-C4' energy: -18.237
flat angles P-C4'-P energy: -15.214
tors. eta vs tors. theta energy: -4.765
Dist. restrs. and SS energy: 6.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -347.069480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.069480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.236343 (E_RNA)
where:
Base-Base interactions energy: -229.065
where: short stacking energy: -102.344
Base-Backbone interact. energy: -0.522
local terms energy: -119.649768
where:
bonds (distance) C4'-P energy: -23.923
bonds (distance) P-C4' energy: -25.748
flat angles C4'-P-C4' energy: -26.994
flat angles P-C4'-P energy: -19.753
tors. eta vs tors. theta energy: -23.232
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -379.362698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.362698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.266684 (E_RNA)
where:
Base-Base interactions energy: -264.193
where: short stacking energy: -121.171
Base-Backbone interact. energy: -0.636
local terms energy: -115.437541
where:
bonds (distance) C4'-P energy: -19.877
bonds (distance) P-C4' energy: -23.867
flat angles C4'-P-C4' energy: -24.272
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -24.744
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: 3, replica: 5
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -333.734834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.734834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.397743 (E_RNA)
where:
Base-Base interactions energy: -216.734
where: short stacking energy: -97.007
Base-Backbone interact. energy: -1.255
local terms energy: -117.409595
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -24.911
flat angles C4'-P-C4' energy: -25.228
flat angles P-C4'-P energy: -18.324
tors. eta vs tors. theta energy: -21.232
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: 4, replica: 3
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -277.508468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.508468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.153218 (E_RNA)
where:
Base-Base interactions energy: -180.914
where: short stacking energy: -73.943
Base-Backbone interact. energy: -0.694
local terms energy: -97.545208
where:
bonds (distance) C4'-P energy: -25.171
bonds (distance) P-C4' energy: -27.878
flat angles C4'-P-C4' energy: -18.022
flat angles P-C4'-P energy: -19.133
tors. eta vs tors. theta energy: -7.342
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -279.203435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.203435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.723366 (E_RNA)
where:
Base-Base interactions energy: -187.753
where: short stacking energy: -90.043
Base-Backbone interact. energy: -1.066
local terms energy: -96.904346
where:
bonds (distance) C4'-P energy: -19.689
bonds (distance) P-C4' energy: -23.292
flat angles C4'-P-C4' energy: -25.612
flat angles P-C4'-P energy: -10.033
tors. eta vs tors. theta energy: -18.278
Dist. restrs. and SS energy: 6.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -245.761926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.761926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.478418 (E_RNA)
where:
Base-Base interactions energy: -154.659
where: short stacking energy: -62.544
Base-Backbone interact. energy: 0.459
local terms energy: -95.696613
where:
bonds (distance) C4'-P energy: -25.372
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -20.520
flat angles P-C4'-P energy: -7.934
tors. eta vs tors. theta energy: -16.199
Dist. restrs. and SS energy: 3.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -240.132829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.132829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.334586 (E_RNA)
where:
Base-Base interactions energy: -148.224
where: short stacking energy: -65.742
Base-Backbone interact. energy: 1.224
local terms energy: -100.334487
where:
bonds (distance) C4'-P energy: -23.078
bonds (distance) P-C4' energy: -30.348
flat angles C4'-P-C4' energy: -21.399
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -9.420
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: 22
Temperature: 1.350000
Total energy: -188.238629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.238629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.483948 (E_RNA)
where:
Base-Base interactions energy: -108.426
where: short stacking energy: -44.533
Base-Backbone interact. energy: -0.533
local terms energy: -91.525175
where:
bonds (distance) C4'-P energy: -26.770
bonds (distance) P-C4' energy: -32.746
flat angles C4'-P-C4' energy: -16.861
flat angles P-C4'-P energy: -11.244
tors. eta vs tors. theta energy: -3.905
Dist. restrs. and SS energy: 12.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -359.262979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.262979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.906910 (E_RNA)
where:
Base-Base interactions energy: -223.363
where: short stacking energy: -98.913
Base-Backbone interact. energy: -0.917
local terms energy: -136.626717
where:
bonds (distance) C4'-P energy: -29.044
bonds (distance) P-C4' energy: -32.360
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -21.911
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: 7
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -386.252344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.252344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.825492 (E_RNA)
where:
Base-Base interactions energy: -262.372
where: short stacking energy: -117.800
Base-Backbone interact. energy: 1.098
local terms energy: -125.551948
where:
bonds (distance) C4'-P energy: -25.002
bonds (distance) P-C4' energy: -24.199
flat angles C4'-P-C4' energy: -27.263
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -30.828
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: 3, replica: 5
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -352.683426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.683426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.784871 (E_RNA)
where:
Base-Base interactions energy: -223.446
where: short stacking energy: -103.034
Base-Backbone interact. energy: 1.452
local terms energy: -133.790294
where:
bonds (distance) C4'-P energy: -27.794
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -21.275
tors. eta vs tors. theta energy: -25.572
Dist. restrs. and SS energy: 3.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -328.458696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.458696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.839380 (E_RNA)
where:
Base-Base interactions energy: -213.460
where: short stacking energy: -104.086
Base-Backbone interact. energy: -0.950
local terms energy: -118.429272
where:
bonds (distance) C4'-P energy: -22.357
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -29.584
flat angles P-C4'-P energy: -17.705
tors. eta vs tors. theta energy: -20.789
Dist. restrs. and SS energy: 4.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -265.401240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.401240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.366805 (E_RNA)
where:
Base-Base interactions energy: -172.214
where: short stacking energy: -67.676
Base-Backbone interact. energy: -0.074
local terms energy: -97.079265
where:
bonds (distance) C4'-P energy: -21.128
bonds (distance) P-C4' energy: -29.827
flat angles C4'-P-C4' energy: -24.112
flat angles P-C4'-P energy: -15.198
tors. eta vs tors. theta energy: -6.813
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -238.738323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.738323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.180242 (E_RNA)
where:
Base-Base interactions energy: -158.034
where: short stacking energy: -71.872
Base-Backbone interact. energy: -1.239
local terms energy: -83.907202
where:
bonds (distance) C4'-P energy: -17.491
bonds (distance) P-C4' energy: -25.470
flat angles C4'-P-C4' energy: -21.114
flat angles P-C4'-P energy: -7.857
tors. eta vs tors. theta energy: -11.975
Dist. restrs. and SS energy: 4.442 (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: 1
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -229.309261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.309261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.189296 (E_RNA)
where:
Base-Base interactions energy: -134.795
where: short stacking energy: -57.547
Base-Backbone interact. energy: -0.071
local terms energy: -99.323959
where:
bonds (distance) C4'-P energy: -23.366
bonds (distance) P-C4' energy: -25.580
flat angles C4'-P-C4' energy: -24.397
flat angles P-C4'-P energy: -15.259
tors. eta vs tors. theta energy: -10.722
Dist. restrs. and SS energy: 4.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -199.892456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.892456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.692074 (E_RNA)
where:
Base-Base interactions energy: -124.463
where: short stacking energy: -57.008
Base-Backbone interact. energy: -0.199
local terms energy: -86.030259
where:
bonds (distance) C4'-P energy: -23.463
bonds (distance) P-C4' energy: -27.042
flat angles C4'-P-C4' energy: -12.037
flat angles P-C4'-P energy: -16.303
tors. eta vs tors. theta energy: -7.184
Dist. restrs. and SS energy: 10.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -390.469986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.469986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.853759 (E_RNA)
where:
Base-Base interactions energy: -268.742
where: short stacking energy: -116.809
Base-Backbone interact. energy: -0.965
local terms energy: -121.146201
where:
bonds (distance) C4'-P energy: -27.769
bonds (distance) P-C4' energy: -31.538
flat angles C4'-P-C4' energy: -27.732
flat angles P-C4'-P energy: -12.360
tors. eta vs tors. theta energy: -21.748
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -356.437958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.437958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.211463 (E_RNA)
where:
Base-Base interactions energy: -235.890
where: short stacking energy: -106.233
Base-Backbone interact. energy: -0.336
local terms energy: -120.984867
where:
bonds (distance) C4'-P energy: -29.048
bonds (distance) P-C4' energy: -26.698
flat angles C4'-P-C4' energy: -25.865
flat angles P-C4'-P energy: -15.927
tors. eta vs tors. theta energy: -23.447
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -346.221846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.221846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.105354 (E_RNA)
where:
Base-Base interactions energy: -217.536
where: short stacking energy: -107.283
Base-Backbone interact. energy: -0.278
local terms energy: -130.291237
where:
bonds (distance) C4'-P energy: -28.430
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -16.763
tors. eta vs tors. theta energy: -25.774
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: 4, replica: 5
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -331.089267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.089267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.140737 (E_RNA)
where:
Base-Base interactions energy: -220.105
where: short stacking energy: -85.236
Base-Backbone interact. energy: 0.655
local terms energy: -114.691289
where:
bonds (distance) C4'-P energy: -22.382
bonds (distance) P-C4' energy: -31.425
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -16.587
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: 5, replica: 3
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -280.699396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.699396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.084286 (E_RNA)
where:
Base-Base interactions energy: -171.128
where: short stacking energy: -72.935
Base-Backbone interact. energy: -0.974
local terms energy: -109.983232
where:
bonds (distance) C4'-P energy: -27.850
bonds (distance) P-C4' energy: -25.481
flat angles C4'-P-C4' energy: -26.805
flat angles P-C4'-P energy: -17.735
tors. eta vs tors. theta energy: -12.112
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: 6, replica: 4
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -253.414591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.414591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.513901 (E_RNA)
where:
Base-Base interactions energy: -166.755
where: short stacking energy: -73.930
Base-Backbone interact. energy: -0.697
local terms energy: -94.062001
where:
bonds (distance) C4'-P energy: -16.224
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -26.577
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -9.193
Dist. restrs. and SS energy: 8.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -202.975840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.975840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.697763 (E_RNA)
where:
Base-Base interactions energy: -138.001
where: short stacking energy: -61.240
Base-Backbone interact. energy: 1.123
local terms energy: -72.819557
where:
bonds (distance) C4'-P energy: -17.752
bonds (distance) P-C4' energy: -21.679
flat angles C4'-P-C4' energy: -23.353
flat angles P-C4'-P energy: -7.515
tors. eta vs tors. theta energy: -2.521
Dist. restrs. and SS energy: 6.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -208.192863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.192863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.194057 (E_RNA)
where:
Base-Base interactions energy: -132.278
where: short stacking energy: -58.983
Base-Backbone interact. energy: -0.549
local terms energy: -86.367048
where:
bonds (distance) C4'-P energy: -19.057
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -19.769
flat angles P-C4'-P energy: -16.225
tors. eta vs tors. theta energy: -3.391
Dist. restrs. and SS energy: 11.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -388.831789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.831789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.573134 (E_RNA)
where:
Base-Base interactions energy: -270.052
where: short stacking energy: -103.716
Base-Backbone interact. energy: -0.825
local terms energy: -118.696177
where:
bonds (distance) C4'-P energy: -30.326
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -27.226
flat angles P-C4'-P energy: -9.763
tors. eta vs tors. theta energy: -23.560
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -355.195366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.195366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.026050 (E_RNA)
where:
Base-Base interactions energy: -226.432
where: short stacking energy: -98.621
Base-Backbone interact. energy: 1.248
local terms energy: -132.842046
where:
bonds (distance) C4'-P energy: -31.919
bonds (distance) P-C4' energy: -30.989
flat angles C4'-P-C4' energy: -26.437
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -24.319
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: 3, replica: 2
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -332.982050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.982050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.678793 (E_RNA)
where:
Base-Base interactions energy: -218.970
where: short stacking energy: -97.332
Base-Backbone interact. energy: 0.372
local terms energy: -115.417689
where:
bonds (distance) C4'-P energy: -22.936
bonds (distance) P-C4' energy: -25.374
flat angles C4'-P-C4' energy: -27.131
flat angles P-C4'-P energy: -16.560
tors. eta vs tors. theta energy: -23.416
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -325.486818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.486818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.156799 (E_RNA)
where:
Base-Base interactions energy: -215.778
where: short stacking energy: -85.899
Base-Backbone interact. energy: 0.096
local terms energy: -110.474317
where:
bonds (distance) C4'-P energy: -20.970
bonds (distance) P-C4' energy: -27.244
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -15.798
tors. eta vs tors. theta energy: -16.694
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: 5, replica: 3
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -288.773681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.773681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.875464 (E_RNA)
where:
Base-Base interactions energy: -186.366
where: short stacking energy: -82.971
Base-Backbone interact. energy: -0.837
local terms energy: -102.672256
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -27.386
flat angles C4'-P-C4' energy: -27.469
flat angles P-C4'-P energy: -10.507
tors. eta vs tors. theta energy: -16.063
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: 6, replica: 4
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -268.790388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.790388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.002944 (E_RNA)
where:
Base-Base interactions energy: -181.697
where: short stacking energy: -80.659
Base-Backbone interact. energy: -2.414
local terms energy: -93.891994
where:
bonds (distance) C4'-P energy: -19.380
bonds (distance) P-C4' energy: -16.321
flat angles C4'-P-C4' energy: -25.531
flat angles P-C4'-P energy: -17.438
tors. eta vs tors. theta energy: -15.222
Dist. restrs. and SS energy: 9.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -209.531903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.531903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.164304 (E_RNA)
where:
Base-Base interactions energy: -136.701
where: short stacking energy: -61.540
Base-Backbone interact. energy: -0.309
local terms energy: -86.154658
where:
bonds (distance) C4'-P energy: -16.924
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -21.758
flat angles P-C4'-P energy: -16.386
tors. eta vs tors. theta energy: -2.733
Dist. restrs. and SS energy: 13.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -203.407141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.407141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.044765 (E_RNA)
where:
Base-Base interactions energy: -138.997
where: short stacking energy: -59.092
Base-Backbone interact. energy: -1.196
local terms energy: -71.851520
where:
bonds (distance) C4'-P energy: -13.020
bonds (distance) P-C4' energy: -25.560
flat angles C4'-P-C4' energy: -13.525
flat angles P-C4'-P energy: -10.837
tors. eta vs tors. theta energy: -8.910
Dist. restrs. and SS energy: 8.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -395.587560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.587560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.549330 (E_RNA)
where:
Base-Base interactions energy: -262.545
where: short stacking energy: -109.105
Base-Backbone interact. energy: -0.911
local terms energy: -133.093951
where:
bonds (distance) C4'-P energy: -28.607
bonds (distance) P-C4' energy: -28.620
flat angles C4'-P-C4' energy: -29.506
flat angles P-C4'-P energy: -19.092
tors. eta vs tors. theta energy: -27.270
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: 2, replica: 6
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -373.269093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.269093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.152586 (E_RNA)
where:
Base-Base interactions energy: -232.927
where: short stacking energy: -110.844
Base-Backbone interact. energy: -0.849
local terms energy: -143.376758
where:
bonds (distance) C4'-P energy: -29.903
bonds (distance) P-C4' energy: -32.879
flat angles C4'-P-C4' energy: -32.288
flat angles P-C4'-P energy: -17.232
tors. eta vs tors. theta energy: -31.075
Dist. restrs. and SS energy: 3.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -307.213454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.213454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.534527 (E_RNA)
where:
Base-Base interactions energy: -202.495
where: short stacking energy: -88.921
Base-Backbone interact. energy: -0.596
local terms energy: -105.444021
where:
bonds (distance) C4'-P energy: -19.369
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -25.410
flat angles P-C4'-P energy: -19.313
tors. eta vs tors. theta energy: -13.066
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: 4, replica: 2
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -316.553522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.553522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.067255 (E_RNA)
where:
Base-Base interactions energy: -213.214
where: short stacking energy: -97.418
Base-Backbone interact. energy: -0.769
local terms energy: -107.084241
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -20.400
flat angles C4'-P-C4' energy: -28.083
flat angles P-C4'-P energy: -19.660
tors. eta vs tors. theta energy: -12.857
Dist. restrs. and SS energy: 4.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -286.972110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.972110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.768217 (E_RNA)
where:
Base-Base interactions energy: -183.257
where: short stacking energy: -76.342
Base-Backbone interact. energy: -0.306
local terms energy: -106.251807
where:
bonds (distance) C4'-P energy: -20.156
bonds (distance) P-C4' energy: -29.685
flat angles C4'-P-C4' energy: -24.837
flat angles P-C4'-P energy: -17.459
tors. eta vs tors. theta energy: -14.115
Dist. restrs. and SS energy: 2.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -232.046575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.046575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.591533 (E_RNA)
where:
Base-Base interactions energy: -142.461
where: short stacking energy: -73.084
Base-Backbone interact. energy: 1.272
local terms energy: -97.402028
where:
bonds (distance) C4'-P energy: -16.306
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -23.616
flat angles P-C4'-P energy: -16.183
tors. eta vs tors. theta energy: -13.772
Dist. restrs. and SS energy: 6.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -212.033513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.033513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.907111 (E_RNA)
where:
Base-Base interactions energy: -137.695
where: short stacking energy: -61.060
Base-Backbone interact. energy: -1.448
local terms energy: -87.764148
where:
bonds (distance) C4'-P energy: -21.460
bonds (distance) P-C4' energy: -24.950
flat angles C4'-P-C4' energy: -20.208
flat angles P-C4'-P energy: -15.407
tors. eta vs tors. theta energy: -5.739
Dist. restrs. and SS energy: 14.874 (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: 8
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -208.688278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.688278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.096950 (E_RNA)
where:
Base-Base interactions energy: -130.608
where: short stacking energy: -46.774
Base-Backbone interact. energy: -1.693
local terms energy: -82.795568
where:
bonds (distance) C4'-P energy: -13.413
bonds (distance) P-C4' energy: -26.422
flat angles C4'-P-C4' energy: -22.373
flat angles P-C4'-P energy: -14.369
tors. eta vs tors. theta energy: -6.219
Dist. restrs. and SS energy: 6.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -398.332605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.332605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.317534 (E_RNA)
where:
Base-Base interactions energy: -260.481
where: short stacking energy: -107.984
Base-Backbone interact. energy: -0.775
local terms energy: -138.113242
where:
bonds (distance) C4'-P energy: -31.594
bonds (distance) P-C4' energy: -26.332
flat angles C4'-P-C4' energy: -29.654
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -28.502
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -355.806418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.806418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.796563 (E_RNA)
where:
Base-Base interactions energy: -232.803
where: short stacking energy: -102.416
Base-Backbone interact. energy: -1.341
local terms energy: -126.261798
where:
bonds (distance) C4'-P energy: -19.061
bonds (distance) P-C4' energy: -30.784
flat angles C4'-P-C4' energy: -26.317
flat angles P-C4'-P energy: -24.538
tors. eta vs tors. theta energy: -25.561
Dist. restrs. and SS energy: 3.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -333.131502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.131502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.625742 (E_RNA)
where:
Base-Base interactions energy: -219.311
where: short stacking energy: -92.669
Base-Backbone interact. energy: -1.404
local terms energy: -112.910347
where:
bonds (distance) C4'-P energy: -25.681
bonds (distance) P-C4' energy: -29.888
flat angles C4'-P-C4' energy: -23.543
flat angles P-C4'-P energy: -22.048
tors. eta vs tors. theta energy: -11.751
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -315.560117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.560117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.060949 (E_RNA)
where:
Base-Base interactions energy: -216.819
where: short stacking energy: -98.283
Base-Backbone interact. energy: -1.280
local terms energy: -104.962205
where:
bonds (distance) C4'-P energy: -19.105
bonds (distance) P-C4' energy: -29.445
flat angles C4'-P-C4' energy: -18.915
flat angles P-C4'-P energy: -19.494
tors. eta vs tors. theta energy: -18.004
Dist. restrs. and SS energy: 7.501 (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: 3
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -282.052330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.052330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.776702 (E_RNA)
where:
Base-Base interactions energy: -177.956
where: short stacking energy: -87.314
Base-Backbone interact. energy: -0.201
local terms energy: -106.197845
where:
bonds (distance) C4'-P energy: -24.946
bonds (distance) P-C4' energy: -30.544
flat angles C4'-P-C4' energy: -22.091
flat angles P-C4'-P energy: -12.108
tors. eta vs tors. theta energy: -16.509
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -254.653938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.653938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.398279 (E_RNA)
where:
Base-Base interactions energy: -158.099
where: short stacking energy: -78.910
Base-Backbone interact. energy: -0.492
local terms energy: -103.806720
where:
bonds (distance) C4'-P energy: -24.191
bonds (distance) P-C4' energy: -28.515
flat angles C4'-P-C4' energy: -21.118
flat angles P-C4'-P energy: -13.674
tors. eta vs tors. theta energy: -16.308
Dist. restrs. and SS energy: 7.744 (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: 27
Temperature: 1.285714
Total energy: -195.249980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.249980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.090307 (E_RNA)
where:
Base-Base interactions energy: -122.109
where: short stacking energy: -64.457
Base-Backbone interact. energy: -0.166
local terms energy: -89.815740
where:
bonds (distance) C4'-P energy: -23.338
bonds (distance) P-C4' energy: -25.563
flat angles C4'-P-C4' energy: -19.733
flat angles P-C4'-P energy: -15.183
tors. eta vs tors. theta energy: -5.998
Dist. restrs. and SS energy: 16.840 (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: 8
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -206.173009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.173009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.282717 (E_RNA)
where:
Base-Base interactions energy: -133.925
where: short stacking energy: -68.137
Base-Backbone interact. energy: 0.309
local terms energy: -84.666911
where:
bonds (distance) C4'-P energy: -19.909
bonds (distance) P-C4' energy: -22.451
flat angles C4'-P-C4' energy: -19.820
flat angles P-C4'-P energy: -11.323
tors. eta vs tors. theta energy: -11.163
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: 1, replica: 7
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -400.579396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.579396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.124606 (E_RNA)
where:
Base-Base interactions energy: -273.460
where: short stacking energy: -110.580
Base-Backbone interact. energy: -0.668
local terms energy: -127.383614
where:
bonds (distance) C4'-P energy: -24.109
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -28.467
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -26.719
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -333.938374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.938374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.822296 (E_RNA)
where:
Base-Base interactions energy: -218.673
where: short stacking energy: -101.517
Base-Backbone interact. energy: -0.672
local terms energy: -115.476904
where:
bonds (distance) C4'-P energy: -20.133
bonds (distance) P-C4' energy: -30.333
flat angles C4'-P-C4' energy: -25.427
flat angles P-C4'-P energy: -17.854
tors. eta vs tors. theta energy: -21.730
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -322.821765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.821765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.144860 (E_RNA)
where:
Base-Base interactions energy: -210.934
where: short stacking energy: -89.010
Base-Backbone interact. energy: -1.485
local terms energy: -110.725704
where:
bonds (distance) C4'-P energy: -27.615
bonds (distance) P-C4' energy: -25.455
flat angles C4'-P-C4' energy: -23.854
flat angles P-C4'-P energy: -16.313
tors. eta vs tors. theta energy: -17.488
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -307.546052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.546052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.534486 (E_RNA)
where:
Base-Base interactions energy: -197.407
where: short stacking energy: -86.508
Base-Backbone interact. energy: -1.201
local terms energy: -112.281763
where:
bonds (distance) C4'-P energy: -21.016
bonds (distance) P-C4' energy: -26.450
flat angles C4'-P-C4' energy: -28.753
flat angles P-C4'-P energy: -19.104
tors. eta vs tors. theta energy: -16.959
Dist. restrs. and SS energy: 2.988 (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: 3
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -315.634976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.634976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.668010 (E_RNA)
where:
Base-Base interactions energy: -208.554
where: short stacking energy: -99.836
Base-Backbone interact. energy: -0.404
local terms energy: -109.897634
where:
bonds (distance) C4'-P energy: -23.851
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -22.086
flat angles P-C4'-P energy: -17.013
tors. eta vs tors. theta energy: -18.943
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -258.199892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.199892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.051758 (E_RNA)
where:
Base-Base interactions energy: -172.664
where: short stacking energy: -63.220
Base-Backbone interact. energy: 1.176
local terms energy: -87.564299
where:
bonds (distance) C4'-P energy: -19.542
bonds (distance) P-C4' energy: -16.931
flat angles C4'-P-C4' energy: -26.534
flat angles P-C4'-P energy: -12.019
tors. eta vs tors. theta energy: -12.538
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -222.186581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.186581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.076981 (E_RNA)
where:
Base-Base interactions energy: -130.652
where: short stacking energy: -55.337
Base-Backbone interact. energy: -0.806
local terms energy: -97.619258
where:
bonds (distance) C4'-P energy: -24.498
bonds (distance) P-C4' energy: -25.581
flat angles C4'-P-C4' energy: -23.279
flat angles P-C4'-P energy: -13.905
tors. eta vs tors. theta energy: -10.356
Dist. restrs. and SS energy: 6.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -188.272076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.272076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.671146 (E_RNA)
where:
Base-Base interactions energy: -121.185
where: short stacking energy: -55.725
Base-Backbone interact. energy: -0.005
local terms energy: -93.481178
where:
bonds (distance) C4'-P energy: -27.893
bonds (distance) P-C4' energy: -24.020
flat angles C4'-P-C4' energy: -9.043
flat angles P-C4'-P energy: -21.244
tors. eta vs tors. theta energy: -11.281
Dist. restrs. and SS energy: 26.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -403.615202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.615202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.030825 (E_RNA)
where:
Base-Base interactions energy: -282.814
where: short stacking energy: -119.377
Base-Backbone interact. energy: -0.984
local terms energy: -120.233492
where:
bonds (distance) C4'-P energy: -25.544
bonds (distance) P-C4' energy: -31.092
flat angles C4'-P-C4' energy: -24.354
flat angles P-C4'-P energy: -9.120
tors. eta vs tors. theta energy: -30.124
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -341.751517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.751517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.254471 (E_RNA)
where:
Base-Base interactions energy: -223.663
where: short stacking energy: -112.140
Base-Backbone interact. energy: -0.732
local terms energy: -117.859485
where:
bonds (distance) C4'-P energy: -24.778
bonds (distance) P-C4' energy: -33.701
flat angles C4'-P-C4' energy: -19.981
flat angles P-C4'-P energy: -15.315
tors. eta vs tors. theta energy: -24.084
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -309.618636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.618636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.697325 (E_RNA)
where:
Base-Base interactions energy: -210.009
where: short stacking energy: -79.020
Base-Backbone interact. energy: 0.212
local terms energy: -100.900273
where:
bonds (distance) C4'-P energy: -24.456
bonds (distance) P-C4' energy: -22.869
flat angles C4'-P-C4' energy: -19.354
flat angles P-C4'-P energy: -14.595
tors. eta vs tors. theta energy: -19.626
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -320.437829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.437829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.037538 (E_RNA)
where:
Base-Base interactions energy: -208.318
where: short stacking energy: -99.392
Base-Backbone interact. energy: -0.350
local terms energy: -115.426963
where:
bonds (distance) C4'-P energy: -25.753
bonds (distance) P-C4' energy: -27.556
flat angles C4'-P-C4' energy: -28.086
flat angles P-C4'-P energy: -14.413
tors. eta vs tors. theta energy: -19.619
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -307.349827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.349827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.883792 (E_RNA)
where:
Base-Base interactions energy: -189.956
where: short stacking energy: -81.277
Base-Backbone interact. energy: -1.705
local terms energy: -117.222728
where:
bonds (distance) C4'-P energy: -22.993
bonds (distance) P-C4' energy: -32.294
flat angles C4'-P-C4' energy: -24.388
flat angles P-C4'-P energy: -18.290
tors. eta vs tors. theta energy: -19.257
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -258.876459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.876459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.488223 (E_RNA)
where:
Base-Base interactions energy: -173.537
where: short stacking energy: -69.586
Base-Backbone interact. energy: -1.041
local terms energy: -88.910698
where:
bonds (distance) C4'-P energy: -18.258
bonds (distance) P-C4' energy: -27.918
flat angles C4'-P-C4' energy: -28.062
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -1.083
Dist. restrs. and SS energy: 4.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -213.256588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.256588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.840044 (E_RNA)
where:
Base-Base interactions energy: -134.016
where: short stacking energy: -67.921
Base-Backbone interact. energy: -2.138
local terms energy: -86.686811
where:
bonds (distance) C4'-P energy: -25.673
bonds (distance) P-C4' energy: -28.492
flat angles C4'-P-C4' energy: -8.655
flat angles P-C4'-P energy: -16.511
tors. eta vs tors. theta energy: -7.356
Dist. restrs. and SS energy: 9.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -222.940065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.940065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.878997 (E_RNA)
where:
Base-Base interactions energy: -140.912
where: short stacking energy: -61.116
Base-Backbone interact. energy: -0.832
local terms energy: -92.134705
where:
bonds (distance) C4'-P energy: -20.685
bonds (distance) P-C4' energy: -23.095
flat angles C4'-P-C4' energy: -20.827
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -12.248
Dist. restrs. and SS energy: 10.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -404.238007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.238007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.008929 (E_RNA)
where:
Base-Base interactions energy: -274.330
where: short stacking energy: -119.818
Base-Backbone interact. energy: -0.740
local terms energy: -129.938315
where:
bonds (distance) C4'-P energy: -30.596
bonds (distance) P-C4' energy: -25.079
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -14.522
tors. eta vs tors. theta energy: -28.543
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -351.235365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.235365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.768198 (E_RNA)
where:
Base-Base interactions energy: -225.649
where: short stacking energy: -109.174
Base-Backbone interact. energy: -0.064
local terms energy: -127.055151
where:
bonds (distance) C4'-P energy: -22.148
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -31.031
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -23.762
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -339.306205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.306205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.991453 (E_RNA)
where:
Base-Base interactions energy: -221.434
where: short stacking energy: -101.237
Base-Backbone interact. energy: -0.546
local terms energy: -118.011771
where:
bonds (distance) C4'-P energy: -24.913
bonds (distance) P-C4' energy: -27.200
flat angles C4'-P-C4' energy: -23.044
flat angles P-C4'-P energy: -17.203
tors. eta vs tors. theta energy: -25.652
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -298.829447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.829447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.328330 (E_RNA)
where:
Base-Base interactions energy: -197.662
where: short stacking energy: -77.468
Base-Backbone interact. energy: -0.251
local terms energy: -101.415112
where:
bonds (distance) C4'-P energy: -26.264
bonds (distance) P-C4' energy: -29.960
flat angles C4'-P-C4' energy: -20.934
flat angles P-C4'-P energy: -18.488
tors. eta vs tors. theta energy: -5.769
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -288.435351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.435351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.582884 (E_RNA)
where:
Base-Base interactions energy: -186.158
where: short stacking energy: -77.009
Base-Backbone interact. energy: -1.306
local terms energy: -105.322093
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -25.234
flat angles C4'-P-C4' energy: -24.862
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -14.842
Dist. restrs. and SS energy: 3.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -262.663535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.663535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.195364 (E_RNA)
where:
Base-Base interactions energy: -175.661
where: short stacking energy: -85.497
Base-Backbone interact. energy: 0.568
local terms energy: -97.102749
where:
bonds (distance) C4'-P energy: -15.021
bonds (distance) P-C4' energy: -27.602
flat angles C4'-P-C4' energy: -27.559
flat angles P-C4'-P energy: -9.939
tors. eta vs tors. theta energy: -16.981
Dist. restrs. and SS energy: 9.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -221.397882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.397882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.603116 (E_RNA)
where:
Base-Base interactions energy: -144.353
where: short stacking energy: -68.479
Base-Backbone interact. energy: -0.619
local terms energy: -84.631488
where:
bonds (distance) C4'-P energy: -22.265
bonds (distance) P-C4' energy: -22.765
flat angles C4'-P-C4' energy: -13.313
flat angles P-C4'-P energy: -17.125
tors. eta vs tors. theta energy: -9.163
Dist. restrs. and SS energy: 8.205 (S_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: 30
Temperature: 1.350000
Total energy: -185.921849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.921849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.711030 (E_RNA)
where:
Base-Base interactions energy: -121.875
where: short stacking energy: -54.025
Base-Backbone interact. energy: 0.379
local terms energy: -80.215270
where:
bonds (distance) C4'-P energy: -20.484
bonds (distance) P-C4' energy: -23.995
flat angles C4'-P-C4' energy: -21.919
flat angles P-C4'-P energy: -11.707
tors. eta vs tors. theta energy: -2.111
Dist. restrs. and SS energy: 15.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -391.301435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.301435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.362230 (E_RNA)
where:
Base-Base interactions energy: -269.447
where: short stacking energy: -116.271
Base-Backbone interact. energy: -1.063
local terms energy: -120.851868
where:
bonds (distance) C4'-P energy: -27.384
bonds (distance) P-C4' energy: -25.655
flat angles C4'-P-C4' energy: -18.623
flat angles P-C4'-P energy: -23.734
tors. eta vs tors. theta energy: -25.455
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -340.899298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.899298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.887673 (E_RNA)
where:
Base-Base interactions energy: -218.490
where: short stacking energy: -96.124
Base-Backbone interact. energy: -0.699
local terms energy: -123.697847
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -30.952
flat angles C4'-P-C4' energy: -27.895
flat angles P-C4'-P energy: -17.695
tors. eta vs tors. theta energy: -21.973
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -350.070649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.070649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.172978 (E_RNA)
where:
Base-Base interactions energy: -224.500
where: short stacking energy: -103.781
Base-Backbone interact. energy: -0.973
local terms energy: -125.700369
where:
bonds (distance) C4'-P energy: -29.995
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -9.796
tors. eta vs tors. theta energy: -25.862
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: 4, replica: 3
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -292.024726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.024726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.500471 (E_RNA)
where:
Base-Base interactions energy: -195.588
where: short stacking energy: -87.244
Base-Backbone interact. energy: -0.465
local terms energy: -97.447924
where:
bonds (distance) C4'-P energy: -19.827
bonds (distance) P-C4' energy: -30.148
flat angles C4'-P-C4' energy: -26.946
flat angles P-C4'-P energy: -7.126
tors. eta vs tors. theta energy: -13.402
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: 5, replica: 5
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -306.381964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.381964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.704005 (E_RNA)
where:
Base-Base interactions energy: -207.436
where: short stacking energy: -82.401
Base-Backbone interact. energy: -0.560
local terms energy: -98.708218
where:
bonds (distance) C4'-P energy: -21.219
bonds (distance) P-C4' energy: -24.271
flat angles C4'-P-C4' energy: -25.752
flat angles P-C4'-P energy: -12.249
tors. eta vs tors. theta energy: -15.217
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -267.210040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.210040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.531698 (E_RNA)
where:
Base-Base interactions energy: -179.540
where: short stacking energy: -76.398
Base-Backbone interact. energy: -0.063
local terms energy: -89.929163
where:
bonds (distance) C4'-P energy: -19.426
bonds (distance) P-C4' energy: -28.724
flat angles C4'-P-C4' energy: -16.341
flat angles P-C4'-P energy: -11.663
tors. eta vs tors. theta energy: -13.775
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -218.904129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.904129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.793905 (E_RNA)
where:
Base-Base interactions energy: -147.151
where: short stacking energy: -58.290
Base-Backbone interact. energy: -1.349
local terms energy: -80.293637
where:
bonds (distance) C4'-P energy: -30.036
bonds (distance) P-C4' energy: -16.860
flat angles C4'-P-C4' energy: -19.027
flat angles P-C4'-P energy: -11.294
tors. eta vs tors. theta energy: -3.076
Dist. restrs. and SS energy: 9.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -213.759879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.759879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.786936 (E_RNA)
where:
Base-Base interactions energy: -139.028
where: short stacking energy: -47.405
Base-Backbone interact. energy: -0.513
local terms energy: -81.710680
where:
bonds (distance) C4'-P energy: -23.946
bonds (distance) P-C4' energy: -17.761
flat angles C4'-P-C4' energy: -22.063
flat angles P-C4'-P energy: -11.291
tors. eta vs tors. theta energy: -6.649
Dist. restrs. and SS energy: 7.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -404.022693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.022693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.879892 (E_RNA)
where:
Base-Base interactions energy: -278.085
where: short stacking energy: -120.131
Base-Backbone interact. energy: -1.265
local terms energy: -125.529849
where:
bonds (distance) C4'-P energy: -20.257
bonds (distance) P-C4' energy: -32.585
flat angles C4'-P-C4' energy: -27.029
flat angles P-C4'-P energy: -22.097
tors. eta vs tors. theta energy: -23.561
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -347.100672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.100672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.266034 (E_RNA)
where:
Base-Base interactions energy: -220.311
where: short stacking energy: -103.792
Base-Backbone interact. energy: -0.088
local terms energy: -128.867377
where:
bonds (distance) C4'-P energy: -30.218
bonds (distance) P-C4' energy: -30.718
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -25.260
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -342.056185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.056185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.578475 (E_RNA)
where:
Base-Base interactions energy: -226.250
where: short stacking energy: -108.600
Base-Backbone interact. energy: 0.179
local terms energy: -120.754708
where:
bonds (distance) C4'-P energy: -22.394
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -26.939
flat angles P-C4'-P energy: -12.709
tors. eta vs tors. theta energy: -28.524
Dist. restrs. and SS energy: 4.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -325.687070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.687070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.236050 (E_RNA)
where:
Base-Base interactions energy: -205.957
where: short stacking energy: -103.264
Base-Backbone interact. energy: -0.387
local terms energy: -121.891969
where:
bonds (distance) C4'-P energy: -25.151
bonds (distance) P-C4' energy: -23.378
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -19.017
tors. eta vs tors. theta energy: -22.250
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: 5, replica: 5
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -301.767131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.767131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.526586 (E_RNA)
where:
Base-Base interactions energy: -202.516
where: short stacking energy: -88.402
Base-Backbone interact. energy: -1.076
local terms energy: -99.933943
where:
bonds (distance) C4'-P energy: -18.998
bonds (distance) P-C4' energy: -25.904
flat angles C4'-P-C4' energy: -23.742
flat angles P-C4'-P energy: -17.521
tors. eta vs tors. theta energy: -13.769
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -295.074645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.074645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.870561 (E_RNA)
where:
Base-Base interactions energy: -201.830
where: short stacking energy: -80.112
Base-Backbone interact. energy: -1.163
local terms energy: -93.003639
where:
bonds (distance) C4'-P energy: -16.999
bonds (distance) P-C4' energy: -23.527
flat angles C4'-P-C4' energy: -25.171
flat angles P-C4'-P energy: -15.560
tors. eta vs tors. theta energy: -11.746
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -220.982669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.982669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.332202 (E_RNA)
where:
Base-Base interactions energy: -142.882
where: short stacking energy: -65.918
Base-Backbone interact. energy: -0.393
local terms energy: -80.056606
where:
bonds (distance) C4'-P energy: -20.705
bonds (distance) P-C4' energy: -17.570
flat angles C4'-P-C4' energy: -19.077
flat angles P-C4'-P energy: -14.145
tors. eta vs tors. theta energy: -8.560
Dist. restrs. and SS energy: 2.350 (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: 32
Temperature: 1.350000
Total energy: -214.930371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.930371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.658846 (E_RNA)
where:
Base-Base interactions energy: -140.555
where: short stacking energy: -48.076
Base-Backbone interact. energy: 0.135
local terms energy: -84.238930
where:
bonds (distance) C4'-P energy: -27.400
bonds (distance) P-C4' energy: -23.701
flat angles C4'-P-C4' energy: -13.039
flat angles P-C4'-P energy: -8.074
tors. eta vs tors. theta energy: -12.025
Dist. restrs. and SS energy: 9.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -417.030699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.030699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.496259 (E_RNA)
where:
Base-Base interactions energy: -289.023
where: short stacking energy: -124.064
Base-Backbone interact. energy: -0.722
local terms energy: -127.751747
where:
bonds (distance) C4'-P energy: -21.260
bonds (distance) P-C4' energy: -24.158
flat angles C4'-P-C4' energy: -31.571
flat angles P-C4'-P energy: -19.704
tors. eta vs tors. theta energy: -31.059
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -361.543376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.543376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.603663 (E_RNA)
where:
Base-Base interactions energy: -237.881
where: short stacking energy: -108.640
Base-Backbone interact. energy: -1.084
local terms energy: -124.638610
where:
bonds (distance) C4'-P energy: -20.010
bonds (distance) P-C4' energy: -29.389
flat angles C4'-P-C4' energy: -28.945
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -23.757
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: 3, replica: 2
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -342.004029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.004029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.481794 (E_RNA)
where:
Base-Base interactions energy: -228.142
where: short stacking energy: -91.268
Base-Backbone interact. energy: 0.021
local terms energy: -114.360746
where:
bonds (distance) C4'-P energy: -25.028
bonds (distance) P-C4' energy: -27.309
flat angles C4'-P-C4' energy: -25.705
flat angles P-C4'-P energy: -18.615
tors. eta vs tors. theta energy: -17.703
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -327.494260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.494260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.321062 (E_RNA)
where:
Base-Base interactions energy: -223.800
where: short stacking energy: -109.934
Base-Backbone interact. energy: -0.544
local terms energy: -104.977175
where:
bonds (distance) C4'-P energy: -27.100
bonds (distance) P-C4' energy: -26.908
flat angles C4'-P-C4' energy: -24.364
flat angles P-C4'-P energy: -6.203
tors. eta vs tors. theta energy: -20.403
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: 5, replica: 5
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -308.718201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.718201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.257010 (E_RNA)
where:
Base-Base interactions energy: -199.098
where: short stacking energy: -81.347
Base-Backbone interact. energy: -1.507
local terms energy: -109.651614
where:
bonds (distance) C4'-P energy: -29.705
bonds (distance) P-C4' energy: -22.840
flat angles C4'-P-C4' energy: -29.360
flat angles P-C4'-P energy: -13.893
tors. eta vs tors. theta energy: -13.854
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: 4
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -286.020198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.020198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.779055 (E_RNA)
where:
Base-Base interactions energy: -189.537
where: short stacking energy: -75.626
Base-Backbone interact. energy: -1.695
local terms energy: -95.546822
where:
bonds (distance) C4'-P energy: -29.792
bonds (distance) P-C4' energy: -13.692
flat angles C4'-P-C4' energy: -18.341
flat angles P-C4'-P energy: -14.902
tors. eta vs tors. theta energy: -18.821
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: 7, replica: 1
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -256.159568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.159568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.196063 (E_RNA)
where:
Base-Base interactions energy: -171.610
where: short stacking energy: -76.824
Base-Backbone interact. energy: 2.402
local terms energy: -90.988656
where:
bonds (distance) C4'-P energy: -25.237
bonds (distance) P-C4' energy: -22.363
flat angles C4'-P-C4' energy: -24.946
flat angles P-C4'-P energy: -5.597
tors. eta vs tors. theta energy: -12.846
Dist. restrs. and SS energy: 4.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -217.936978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.936978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.974243 (E_RNA)
where:
Base-Base interactions energy: -140.591
where: short stacking energy: -66.129
Base-Backbone interact. energy: -0.752
local terms energy: -82.632006
where:
bonds (distance) C4'-P energy: -21.573
bonds (distance) P-C4' energy: -27.296
flat angles C4'-P-C4' energy: -15.738
flat angles P-C4'-P energy: -7.225
tors. eta vs tors. theta energy: -10.800
Dist. restrs. and SS energy: 6.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -414.089682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.089682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.300141 (E_RNA)
where:
Base-Base interactions energy: -282.162
where: short stacking energy: -117.995
Base-Backbone interact. energy: 1.312
local terms energy: -133.584584
where:
bonds (distance) C4'-P energy: -24.774
bonds (distance) P-C4' energy: -24.619
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -33.657
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -383.143617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.143617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.217315 (E_RNA)
where:
Base-Base interactions energy: -251.952
where: short stacking energy: -111.565
Base-Backbone interact. energy: -1.577
local terms energy: -131.709956
where:
bonds (distance) C4'-P energy: -25.917
bonds (distance) P-C4' energy: -25.424
flat angles C4'-P-C4' energy: -28.231
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -28.042
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -339.902249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.902249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.473484 (E_RNA)
where:
Base-Base interactions energy: -227.919
where: short stacking energy: -108.142
Base-Backbone interact. energy: -1.436
local terms energy: -111.118027
where:
bonds (distance) C4'-P energy: -22.961
bonds (distance) P-C4' energy: -27.984
flat angles C4'-P-C4' energy: -25.647
flat angles P-C4'-P energy: -17.944
tors. eta vs tors. theta energy: -16.582
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -356.473497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.473497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.527443 (E_RNA)
where:
Base-Base interactions energy: -245.909
where: short stacking energy: -107.280
Base-Backbone interact. energy: -0.850
local terms energy: -113.767819
where:
bonds (distance) C4'-P energy: -17.692
bonds (distance) P-C4' energy: -24.681
flat angles C4'-P-C4' energy: -29.303
flat angles P-C4'-P energy: -15.023
tors. eta vs tors. theta energy: -27.069
Dist. restrs. and SS energy: 4.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -299.037819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.037819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.633161 (E_RNA)
where:
Base-Base interactions energy: -197.099
where: short stacking energy: -91.367
Base-Backbone interact. energy: -0.645
local terms energy: -104.889158
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -24.825
flat angles C4'-P-C4' energy: -18.265
flat angles P-C4'-P energy: -16.929
tors. eta vs tors. theta energy: -21.140
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: 4
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -270.227631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.227631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.134024 (E_RNA)
where:
Base-Base interactions energy: -182.684
where: short stacking energy: -61.571
Base-Backbone interact. energy: -0.151
local terms energy: -88.298356
where:
bonds (distance) C4'-P energy: -13.674
bonds (distance) P-C4' energy: -25.719
flat angles C4'-P-C4' energy: -21.121
flat angles P-C4'-P energy: -16.859
tors. eta vs tors. theta energy: -10.925
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -225.969222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.969222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.099470 (E_RNA)
where:
Base-Base interactions energy: -147.604
where: short stacking energy: -69.217
Base-Backbone interact. energy: -0.521
local terms energy: -91.974220
where:
bonds (distance) C4'-P energy: -18.608
bonds (distance) P-C4' energy: -26.730
flat angles C4'-P-C4' energy: -19.729
flat angles P-C4'-P energy: -13.773
tors. eta vs tors. theta energy: -13.133
Dist. restrs. and SS energy: 14.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -267.608603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.608603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.408575 (E_RNA)
where:
Base-Base interactions energy: -177.361
where: short stacking energy: -76.525
Base-Backbone interact. energy: -0.789
local terms energy: -92.258341
where:
bonds (distance) C4'-P energy: -21.174
bonds (distance) P-C4' energy: -26.877
flat angles C4'-P-C4' energy: -19.787
flat angles P-C4'-P energy: -11.847
tors. eta vs tors. theta energy: -12.573
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -416.323621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.323621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.006537 (E_RNA)
where:
Base-Base interactions energy: -279.982
where: short stacking energy: -119.630
Base-Backbone interact. energy: -0.571
local terms energy: -136.453633
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -31.276
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -19.353
tors. eta vs tors. theta energy: -29.188
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: 2, replica: 6
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -383.306389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.306389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.458219 (E_RNA)
where:
Base-Base interactions energy: -256.048
where: short stacking energy: -115.507
Base-Backbone interact. energy: -2.431
local terms energy: -126.349542
where:
bonds (distance) C4'-P energy: -22.395
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -27.992
flat angles P-C4'-P energy: -15.992
tors. eta vs tors. theta energy: -28.930
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -342.622635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.622635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.577569 (E_RNA)
where:
Base-Base interactions energy: -230.717
where: short stacking energy: -108.420
Base-Backbone interact. energy: -0.298
local terms energy: -114.563039
where:
bonds (distance) C4'-P energy: -25.930
bonds (distance) P-C4' energy: -29.043
flat angles C4'-P-C4' energy: -25.124
flat angles P-C4'-P energy: -16.207
tors. eta vs tors. theta energy: -18.259
Dist. restrs. and SS energy: 2.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -349.147893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.147893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.111675 (E_RNA)
where:
Base-Base interactions energy: -233.320
where: short stacking energy: -97.703
Base-Backbone interact. energy: 0.033
local terms energy: -120.824652
where:
bonds (distance) C4'-P energy: -22.140
bonds (distance) P-C4' energy: -28.539
flat angles C4'-P-C4' energy: -27.730
flat angles P-C4'-P energy: -18.841
tors. eta vs tors. theta energy: -23.574
Dist. restrs. and SS energy: 4.964 (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: 5
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -300.803364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.803364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.909324 (E_RNA)
where:
Base-Base interactions energy: -198.917
where: short stacking energy: -87.220
Base-Backbone interact. energy: -0.774
local terms energy: -103.218279
where:
bonds (distance) C4'-P energy: -20.283
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -21.398
flat angles P-C4'-P energy: -12.717
tors. eta vs tors. theta energy: -19.111
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: 6, replica: 4
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -287.602018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.602018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.915883 (E_RNA)
where:
Base-Base interactions energy: -202.592
where: short stacking energy: -87.508
Base-Backbone interact. energy: 0.887
local terms energy: -89.210693
where:
bonds (distance) C4'-P energy: -17.245
bonds (distance) P-C4' energy: -26.813
flat angles C4'-P-C4' energy: -23.737
flat angles P-C4'-P energy: -5.956
tors. eta vs tors. theta energy: -15.459
Dist. restrs. and SS energy: 3.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -224.714730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.714730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.749756 (E_RNA)
where:
Base-Base interactions energy: -146.349
where: short stacking energy: -54.562
Base-Backbone interact. energy: -0.333
local terms energy: -83.067623
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -21.713
flat angles C4'-P-C4' energy: -12.433
flat angles P-C4'-P energy: -16.355
tors. eta vs tors. theta energy: -5.083
Dist. restrs. and SS energy: 5.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -301.522944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.522944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.717875 (E_RNA)
where:
Base-Base interactions energy: -202.560
where: short stacking energy: -79.919
Base-Backbone interact. energy: 0.641
local terms energy: -101.798946
where:
bonds (distance) C4'-P energy: -22.595
bonds (distance) P-C4' energy: -24.134
flat angles C4'-P-C4' energy: -28.083
flat angles P-C4'-P energy: -12.695
tors. eta vs tors. theta energy: -14.293
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: 1, replica: 7
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -422.231815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.231815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.643263 (E_RNA)
where:
Base-Base interactions energy: -293.185
where: short stacking energy: -135.278
Base-Backbone interact. energy: -0.195
local terms energy: -129.263448
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -24.910
flat angles P-C4'-P energy: -18.733
tors. eta vs tors. theta energy: -30.442
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: 2, replica: 6
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -372.028697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.028697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.248349 (E_RNA)
where:
Base-Base interactions energy: -240.510
where: short stacking energy: -104.852
Base-Backbone interact. energy: -0.903
local terms energy: -130.834953
where:
bonds (distance) C4'-P energy: -30.802
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -27.211
flat angles P-C4'-P energy: -17.823
tors. eta vs tors. theta energy: -26.718
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -343.297554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.297554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.166658 (E_RNA)
where:
Base-Base interactions energy: -232.337
where: short stacking energy: -96.662
Base-Backbone interact. energy: -0.742
local terms energy: -113.968278
where:
bonds (distance) C4'-P energy: -26.514
bonds (distance) P-C4' energy: -32.021
flat angles C4'-P-C4' energy: -22.564
flat angles P-C4'-P energy: -9.690
tors. eta vs tors. theta energy: -23.180
Dist. restrs. and SS energy: 2.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -324.751700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.751700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.820812 (E_RNA)
where:
Base-Base interactions energy: -208.763
where: short stacking energy: -91.673
Base-Backbone interact. energy: -1.207
local terms energy: -116.851275
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -26.368
flat angles C4'-P-C4' energy: -23.658
flat angles P-C4'-P energy: -18.713
tors. eta vs tors. theta energy: -21.541
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -303.957523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.957523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.098884 (E_RNA)
where:
Base-Base interactions energy: -206.606
where: short stacking energy: -77.785
Base-Backbone interact. energy: -0.437
local terms energy: -97.055982
where:
bonds (distance) C4'-P energy: -23.975
bonds (distance) P-C4' energy: -21.703
flat angles C4'-P-C4' energy: -24.712
flat angles P-C4'-P energy: -12.697
tors. eta vs tors. theta energy: -13.969
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: 6, replica: 5
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -287.240120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.240120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.179886 (E_RNA)
where:
Base-Base interactions energy: -181.529
where: short stacking energy: -76.387
Base-Backbone interact. energy: 2.402
local terms energy: -110.052799
where:
bonds (distance) C4'-P energy: -22.957
bonds (distance) P-C4' energy: -22.672
flat angles C4'-P-C4' energy: -27.568
flat angles P-C4'-P energy: -23.295
tors. eta vs tors. theta energy: -13.561
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -306.556317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.556317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.033429 (E_RNA)
where:
Base-Base interactions energy: -203.536
where: short stacking energy: -89.762
Base-Backbone interact. energy: -0.348
local terms energy: -104.149698
where:
bonds (distance) C4'-P energy: -23.421
bonds (distance) P-C4' energy: -30.336
flat angles C4'-P-C4' energy: -23.592
flat angles P-C4'-P energy: -10.111
tors. eta vs tors. theta energy: -16.690
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -200.895234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.895234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.510672 (E_RNA)
where:
Base-Base interactions energy: -126.288
where: short stacking energy: -50.251
Base-Backbone interact. energy: -1.233
local terms energy: -78.990279
where:
bonds (distance) C4'-P energy: -22.379
bonds (distance) P-C4' energy: -21.658
flat angles C4'-P-C4' energy: -25.589
flat angles P-C4'-P energy: -12.729
tors. eta vs tors. theta energy: 3.364
Dist. restrs. and SS energy: 5.615 (S_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: 37
Temperature: 0.900000
Total energy: -408.153694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.153694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.590175 (E_RNA)
where:
Base-Base interactions energy: -283.802
where: short stacking energy: -126.382
Base-Backbone interact. energy: 0.051
local terms energy: -124.839252
where:
bonds (distance) C4'-P energy: -25.188
bonds (distance) P-C4' energy: -26.387
flat angles C4'-P-C4' energy: -25.992
flat angles P-C4'-P energy: -18.588
tors. eta vs tors. theta energy: -28.684
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 37
Temperature: 0.964286
Total energy: -369.114772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.114772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.333192 (E_RNA)
where:
Base-Base interactions energy: -242.251
where: short stacking energy: -101.605
Base-Backbone interact. energy: 1.784
local terms energy: -128.866444
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -28.385
flat angles C4'-P-C4' energy: -28.225
flat angles P-C4'-P energy: -18.163
tors. eta vs tors. theta energy: -27.224
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: 2
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -370.189367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.189367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.420620 (E_RNA)
where:
Base-Base interactions energy: -250.964
where: short stacking energy: -107.409
Base-Backbone interact. energy: -0.407
local terms energy: -122.049548
where:
bonds (distance) C4'-P energy: -25.745
bonds (distance) P-C4' energy: -23.291
flat angles C4'-P-C4' energy: -24.078
flat angles P-C4'-P energy: -21.707
tors. eta vs tors. theta energy: -27.230
Dist. restrs. and SS energy: 3.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -326.148970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.148970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.943857 (E_RNA)
where:
Base-Base interactions energy: -228.124
where: short stacking energy: -95.369
Base-Backbone interact. energy: 0.675
local terms energy: -103.495212
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -23.109
flat angles C4'-P-C4' energy: -25.671
flat angles P-C4'-P energy: -10.059
tors. eta vs tors. theta energy: -17.100
Dist. restrs. and SS energy: 4.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -324.687894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.687894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.352918 (E_RNA)
where:
Base-Base interactions energy: -212.534
where: short stacking energy: -84.170
Base-Backbone interact. energy: 2.080
local terms energy: -116.898619
where:
bonds (distance) C4'-P energy: -28.455
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -20.783
flat angles P-C4'-P energy: -21.267
tors. eta vs tors. theta energy: -18.512
Dist. restrs. and SS energy: 2.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -288.704961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.704961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.252251 (E_RNA)
where:
Base-Base interactions energy: -182.134
where: short stacking energy: -74.525
Base-Backbone interact. energy: 2.693
local terms energy: -113.810891
where:
bonds (distance) C4'-P energy: -27.386
bonds (distance) P-C4' energy: -24.245
flat angles C4'-P-C4' energy: -28.562
flat angles P-C4'-P energy: -19.278
tors. eta vs tors. theta energy: -14.341
Dist. restrs. and SS energy: 4.547 (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: 1
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -314.860600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.860600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.745770 (E_RNA)
where:
Base-Base interactions energy: -208.555
where: short stacking energy: -100.065
Base-Backbone interact. energy: -0.303
local terms energy: -108.888087
where:
bonds (distance) C4'-P energy: -23.854
bonds (distance) P-C4' energy: -24.617
flat angles C4'-P-C4' energy: -22.118
flat angles P-C4'-P energy: -13.075
tors. eta vs tors. theta energy: -25.224
Dist. restrs. and SS energy: 2.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -217.046152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.046152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.149156 (E_RNA)
where:
Base-Base interactions energy: -144.472
where: short stacking energy: -52.693
Base-Backbone interact. energy: -0.597
local terms energy: -77.080481
where:
bonds (distance) C4'-P energy: -9.616
bonds (distance) P-C4' energy: -21.559
flat angles C4'-P-C4' energy: -22.772
flat angles P-C4'-P energy: -16.863
tors. eta vs tors. theta energy: -6.270
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: 1, replica: 7
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -409.758919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.758919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.884528 (E_RNA)
where:
Base-Base interactions energy: -280.716
where: short stacking energy: -116.988
Base-Backbone interact. energy: -0.119
local terms energy: -129.375168
where:
bonds (distance) C4'-P energy: -26.617
bonds (distance) P-C4' energy: -26.982
flat angles C4'-P-C4' energy: -24.762
flat angles P-C4'-P energy: -18.089
tors. eta vs tors. theta energy: -32.925
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -357.365217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.365217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.985835 (E_RNA)
where:
Base-Base interactions energy: -228.700
where: short stacking energy: -105.538
Base-Backbone interact. energy: -0.757
local terms energy: -129.528926
where:
bonds (distance) C4'-P energy: -22.842
bonds (distance) P-C4' energy: -30.261
flat angles C4'-P-C4' energy: -33.116
flat angles P-C4'-P energy: -13.273
tors. eta vs tors. theta energy: -30.038
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -375.853172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.853172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.876667 (E_RNA)
where:
Base-Base interactions energy: -251.412
where: short stacking energy: -120.238
Base-Backbone interact. energy: -1.429
local terms energy: -127.868626
where:
bonds (distance) C4'-P energy: -21.654
bonds (distance) P-C4' energy: -23.929
flat angles C4'-P-C4' energy: -28.401
flat angles P-C4'-P energy: -22.085
tors. eta vs tors. theta energy: -31.799
Dist. restrs. and SS energy: 3.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -310.920356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.920356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.430409 (E_RNA)
where:
Base-Base interactions energy: -204.203
where: short stacking energy: -94.342
Base-Backbone interact. energy: -0.218
local terms energy: -109.828597
where:
bonds (distance) C4'-P energy: -27.254
bonds (distance) P-C4' energy: -24.588
flat angles C4'-P-C4' energy: -21.885
flat angles P-C4'-P energy: -15.891
tors. eta vs tors. theta energy: -20.211
Dist. restrs. and SS energy: 2.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -329.121116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.121116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.341508 (E_RNA)
where:
Base-Base interactions energy: -217.157
where: short stacking energy: -81.951
Base-Backbone interact. energy: 0.415
local terms energy: -115.599197
where:
bonds (distance) C4'-P energy: -27.730
bonds (distance) P-C4' energy: -29.422
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -8.373
tors. eta vs tors. theta energy: -20.384
Dist. restrs. and SS energy: 3.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -277.620942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.620942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.618154 (E_RNA)
where:
Base-Base interactions energy: -181.600
where: short stacking energy: -79.338
Base-Backbone interact. energy: 0.883
local terms energy: -101.901139
where:
bonds (distance) C4'-P energy: -21.424
bonds (distance) P-C4' energy: -26.099
flat angles C4'-P-C4' energy: -22.592
flat angles P-C4'-P energy: -19.604
tors. eta vs tors. theta energy: -12.181
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: 7, replica: 1
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -286.499381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.499381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.872168 (E_RNA)
where:
Base-Base interactions energy: -185.813
where: short stacking energy: -89.201
Base-Backbone interact. energy: -0.249
local terms energy: -102.810392
where:
bonds (distance) C4'-P energy: -19.604
bonds (distance) P-C4' energy: -27.368
flat angles C4'-P-C4' energy: -20.913
flat angles P-C4'-P energy: -15.506
tors. eta vs tors. theta energy: -19.419
Dist. restrs. and SS energy: 2.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -204.083210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.083210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.650827 (E_RNA)
where:
Base-Base interactions energy: -123.264
where: short stacking energy: -48.524
Base-Backbone interact. energy: -0.348
local terms energy: -87.039391
where:
bonds (distance) C4'-P energy: -13.641
bonds (distance) P-C4' energy: -26.187
flat angles C4'-P-C4' energy: -25.577
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -6.920
Dist. restrs. and SS energy: 6.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -406.769664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.769664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.357260 (E_RNA)
where:
Base-Base interactions energy: -277.585
where: short stacking energy: -122.024
Base-Backbone interact. energy: -0.877
local terms energy: -128.894641
where:
bonds (distance) C4'-P energy: -24.862
bonds (distance) P-C4' energy: -30.407
flat angles C4'-P-C4' energy: -26.183
flat angles P-C4'-P energy: -17.971
tors. eta vs tors. theta energy: -29.471
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -382.938134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.938134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.177206 (E_RNA)
where:
Base-Base interactions energy: -257.637
where: short stacking energy: -107.346
Base-Backbone interact. energy: -1.552
local terms energy: -126.017721
where:
bonds (distance) C4'-P energy: -22.173
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -27.727
flat angles P-C4'-P energy: -20.050
tors. eta vs tors. theta energy: -26.143
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -345.185947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.185947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.898864 (E_RNA)
where:
Base-Base interactions energy: -226.083
where: short stacking energy: -102.141
Base-Backbone interact. energy: 0.265
local terms energy: -121.081579
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -29.220
flat angles C4'-P-C4' energy: -27.296
flat angles P-C4'-P energy: -16.199
tors. eta vs tors. theta energy: -23.420
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -315.112986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.112986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.773491 (E_RNA)
where:
Base-Base interactions energy: -211.470
where: short stacking energy: -97.390
Base-Backbone interact. energy: -0.195
local terms energy: -106.108376
where:
bonds (distance) C4'-P energy: -20.837
bonds (distance) P-C4' energy: -28.172
flat angles C4'-P-C4' energy: -18.885
flat angles P-C4'-P energy: -16.768
tors. eta vs tors. theta energy: -21.447
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: 4
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -315.407663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.407663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.665490 (E_RNA)
where:
Base-Base interactions energy: -203.838
where: short stacking energy: -86.913
Base-Backbone interact. energy: -1.844
local terms energy: -109.983911
where:
bonds (distance) C4'-P energy: -25.941
bonds (distance) P-C4' energy: -23.437
flat angles C4'-P-C4' energy: -25.782
flat angles P-C4'-P energy: -15.235
tors. eta vs tors. theta energy: -19.589
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -275.752937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.752937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.401893 (E_RNA)
where:
Base-Base interactions energy: -194.338
where: short stacking energy: -68.732
Base-Backbone interact. energy: 0.331
local terms energy: -82.395155
where:
bonds (distance) C4'-P energy: -18.468
bonds (distance) P-C4' energy: -21.651
flat angles C4'-P-C4' energy: -21.409
flat angles P-C4'-P energy: -10.064
tors. eta vs tors. theta energy: -10.802
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -287.248082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.248082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.133488 (E_RNA)
where:
Base-Base interactions energy: -191.079
where: short stacking energy: -79.918
Base-Backbone interact. energy: -1.063
local terms energy: -98.992113
where:
bonds (distance) C4'-P energy: -24.972
bonds (distance) P-C4' energy: -22.003
flat angles C4'-P-C4' energy: -24.050
flat angles P-C4'-P energy: -15.044
tors. eta vs tors. theta energy: -12.923
Dist. restrs. and SS energy: 3.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -184.301243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.301243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.708105 (E_RNA)
where:
Base-Base interactions energy: -108.089
where: short stacking energy: -60.560
Base-Backbone interact. energy: 3.473
local terms energy: -88.092140
where:
bonds (distance) C4'-P energy: -19.760
bonds (distance) P-C4' energy: -20.619
flat angles C4'-P-C4' energy: -25.681
flat angles P-C4'-P energy: -8.591
tors. eta vs tors. theta energy: -13.441
Dist. restrs. and SS energy: 8.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -395.301817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.301817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.907083 (E_RNA)
where:
Base-Base interactions energy: -269.268
where: short stacking energy: -110.285
Base-Backbone interact. energy: -1.075
local terms energy: -125.563264
where:
bonds (distance) C4'-P energy: -22.515
bonds (distance) P-C4' energy: -29.962
flat angles C4'-P-C4' energy: -29.166
flat angles P-C4'-P energy: -15.895
tors. eta vs tors. theta energy: -28.026
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -389.243149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.243149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.056110 (E_RNA)
where:
Base-Base interactions energy: -259.709
where: short stacking energy: -118.970
Base-Backbone interact. energy: -0.400
local terms energy: -132.140057
where:
bonds (distance) C4'-P energy: -30.230
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -29.061
flat angles P-C4'-P energy: -17.349
tors. eta vs tors. theta energy: -27.679
Dist. restrs. and SS energy: 1.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -348.978764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.978764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.002015 (E_RNA)
where:
Base-Base interactions energy: -236.309
where: short stacking energy: -111.596
Base-Backbone interact. energy: 0.991
local terms energy: -121.684552
where:
bonds (distance) C4'-P energy: -19.207
bonds (distance) P-C4' energy: -30.681
flat angles C4'-P-C4' energy: -28.770
flat angles P-C4'-P energy: -16.627
tors. eta vs tors. theta energy: -26.400
Dist. restrs. and SS energy: 8.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -324.130441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.130441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.322064 (E_RNA)
where:
Base-Base interactions energy: -211.002
where: short stacking energy: -108.336
Base-Backbone interact. energy: -0.959
local terms energy: -115.361599
where:
bonds (distance) C4'-P energy: -24.738
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -24.446
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -22.684
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: 5, replica: 4
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -316.706014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.706014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.077854 (E_RNA)
where:
Base-Base interactions energy: -197.323
where: short stacking energy: -86.471
Base-Backbone interact. energy: -2.231
local terms energy: -117.523892
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -25.410
flat angles C4'-P-C4' energy: -24.678
flat angles P-C4'-P energy: -17.019
tors. eta vs tors. theta energy: -22.100
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -295.487994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.487994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.365794 (E_RNA)
where:
Base-Base interactions energy: -186.170
where: short stacking energy: -72.982
Base-Backbone interact. energy: -0.807
local terms energy: -109.389264
where:
bonds (distance) C4'-P energy: -22.747
bonds (distance) P-C4' energy: -29.480
flat angles C4'-P-C4' energy: -21.774
flat angles P-C4'-P energy: -15.994
tors. eta vs tors. theta energy: -19.394
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -290.813076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.813076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.468613 (E_RNA)
where:
Base-Base interactions energy: -203.905
where: short stacking energy: -92.453
Base-Backbone interact. energy: -0.214
local terms energy: -94.349378
where:
bonds (distance) C4'-P energy: -24.920
bonds (distance) P-C4' energy: -24.160
flat angles C4'-P-C4' energy: -14.763
flat angles P-C4'-P energy: -19.114
tors. eta vs tors. theta energy: -11.393
Dist. restrs. and SS energy: 7.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -200.523411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.523411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.425539 (E_RNA)
where:
Base-Base interactions energy: -122.312
where: short stacking energy: -62.973
Base-Backbone interact. energy: 1.744
local terms energy: -87.857603
where:
bonds (distance) C4'-P energy: -26.141
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -20.505
flat angles P-C4'-P energy: -9.089
tors. eta vs tors. theta energy: -11.957
Dist. restrs. and SS energy: 7.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -431.432409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.432409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.760321 (E_RNA)
where:
Base-Base interactions energy: -293.626
where: short stacking energy: -133.866
Base-Backbone interact. energy: -1.098
local terms energy: -137.035592
where:
bonds (distance) C4'-P energy: -29.502
bonds (distance) P-C4' energy: -27.912
flat angles C4'-P-C4' energy: -29.591
flat angles P-C4'-P energy: -15.099
tors. eta vs tors. theta energy: -34.931
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -354.183970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.183970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.347705 (E_RNA)
where:
Base-Base interactions energy: -243.731
where: short stacking energy: -106.159
Base-Backbone interact. energy: -0.288
local terms energy: -112.328132
where:
bonds (distance) C4'-P energy: -21.015
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -24.558
flat angles P-C4'-P energy: -18.117
tors. eta vs tors. theta energy: -21.473
Dist. restrs. and SS energy: 2.164 (S_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: 41
Temperature: 1.028571
Total energy: -364.691984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.691984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.419264 (E_RNA)
where:
Base-Base interactions energy: -235.457
where: short stacking energy: -92.554
Base-Backbone interact. energy: -0.069
local terms energy: -130.892641
where:
bonds (distance) C4'-P energy: -29.721
bonds (distance) P-C4' energy: -31.073
flat angles C4'-P-C4' energy: -26.478
flat angles P-C4'-P energy: -18.478
tors. eta vs tors. theta energy: -25.142
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: 4, replica: 3
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -327.414753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.414753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.255174 (E_RNA)
where:
Base-Base interactions energy: -209.615
where: short stacking energy: -102.715
Base-Backbone interact. energy: -0.059
local terms energy: -121.580700
where:
bonds (distance) C4'-P energy: -26.274
bonds (distance) P-C4' energy: -25.489
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -16.213
tors. eta vs tors. theta energy: -21.675
Dist. restrs. and SS energy: 3.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -302.902184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.902184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.866957 (E_RNA)
where:
Base-Base interactions energy: -186.469
where: short stacking energy: -80.929
Base-Backbone interact. energy: -2.524
local terms energy: -114.873717
where:
bonds (distance) C4'-P energy: -21.153
bonds (distance) P-C4' energy: -30.467
flat angles C4'-P-C4' energy: -26.865
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -18.529
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -289.443885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.443885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.756767 (E_RNA)
where:
Base-Base interactions energy: -193.162
where: short stacking energy: -81.882
Base-Backbone interact. energy: -0.627
local terms energy: -99.967520
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -22.397
flat angles P-C4'-P energy: -12.829
tors. eta vs tors. theta energy: -18.243
Dist. restrs. and SS energy: 4.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -284.763926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.763926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.714698 (E_RNA)
where:
Base-Base interactions energy: -195.542
where: short stacking energy: -88.748
Base-Backbone interact. energy: -0.509
local terms energy: -90.663236
where:
bonds (distance) C4'-P energy: -15.242
bonds (distance) P-C4' energy: -28.607
flat angles C4'-P-C4' energy: -24.563
flat angles P-C4'-P energy: -7.368
tors. eta vs tors. theta energy: -14.884
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: 8, replica: 8
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -191.181261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.181261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.746574 (E_RNA)
where:
Base-Base interactions energy: -118.594
where: short stacking energy: -48.273
Base-Backbone interact. energy: -0.261
local terms energy: -81.891322
where:
bonds (distance) C4'-P energy: -23.690
bonds (distance) P-C4' energy: -17.346
flat angles C4'-P-C4' energy: -22.713
flat angles P-C4'-P energy: -14.744
tors. eta vs tors. theta energy: -3.398
Dist. restrs. and SS energy: 9.565 (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: 7
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -407.919267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.919267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.210071 (E_RNA)
where:
Base-Base interactions energy: -266.069
where: short stacking energy: -122.248
Base-Backbone interact. energy: -0.454
local terms energy: -141.686999
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -30.068
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -15.853
tors. eta vs tors. theta energy: -36.368
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -350.948736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.948736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.712242 (E_RNA)
where:
Base-Base interactions energy: -234.395
where: short stacking energy: -104.700
Base-Backbone interact. energy: -0.282
local terms energy: -120.301750
where:
bonds (distance) C4'-P energy: -29.637
bonds (distance) P-C4' energy: -24.387
flat angles C4'-P-C4' energy: -17.500
flat angles P-C4'-P energy: -22.207
tors. eta vs tors. theta energy: -26.571
Dist. restrs. and SS energy: 3.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -363.390243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.390243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.121441 (E_RNA)
where:
Base-Base interactions energy: -237.613
where: short stacking energy: -100.712
Base-Backbone interact. energy: -0.092
local terms energy: -127.417310
where:
bonds (distance) C4'-P energy: -25.955
bonds (distance) P-C4' energy: -24.808
flat angles C4'-P-C4' energy: -25.891
flat angles P-C4'-P energy: -22.004
tors. eta vs tors. theta energy: -28.760
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: 4, replica: 3
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -302.840466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.840466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.554994 (E_RNA)
where:
Base-Base interactions energy: -197.099
where: short stacking energy: -90.278
Base-Backbone interact. energy: -0.835
local terms energy: -110.141616
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -23.402
flat angles C4'-P-C4' energy: -23.770
flat angles P-C4'-P energy: -19.654
tors. eta vs tors. theta energy: -17.554
Dist. restrs. and SS energy: 4.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -297.539197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.539197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.917305 (E_RNA)
where:
Base-Base interactions energy: -191.435
where: short stacking energy: -78.676
Base-Backbone interact. energy: -0.125
local terms energy: -109.357852
where:
bonds (distance) C4'-P energy: -29.782
bonds (distance) P-C4' energy: -25.080
flat angles C4'-P-C4' energy: -24.475
flat angles P-C4'-P energy: -15.415
tors. eta vs tors. theta energy: -14.605
Dist. restrs. and SS energy: 3.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -295.756524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.756524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.358043 (E_RNA)
where:
Base-Base interactions energy: -190.758
where: short stacking energy: -85.092
Base-Backbone interact. energy: 0.735
local terms energy: -106.335111
where:
bonds (distance) C4'-P energy: -21.669
bonds (distance) P-C4' energy: -28.139
flat angles C4'-P-C4' energy: -21.081
flat angles P-C4'-P energy: -18.655
tors. eta vs tors. theta energy: -16.792
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -259.064570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.064570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.685056 (E_RNA)
where:
Base-Base interactions energy: -180.948
where: short stacking energy: -74.577
Base-Backbone interact. energy: -0.486
local terms energy: -80.974249
where:
bonds (distance) C4'-P energy: -16.442
bonds (distance) P-C4' energy: -13.750
flat angles C4'-P-C4' energy: -26.851
flat angles P-C4'-P energy: -12.067
tors. eta vs tors. theta energy: -11.865
Dist. restrs. and SS energy: 2.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -205.311611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.311611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.126878 (E_RNA)
where:
Base-Base interactions energy: -120.336
where: short stacking energy: -51.061
Base-Backbone interact. energy: -1.110
local terms energy: -92.681009
where:
bonds (distance) C4'-P energy: -27.467
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -22.378
flat angles P-C4'-P energy: -10.160
tors. eta vs tors. theta energy: -4.129
Dist. restrs. and SS energy: 8.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -407.108580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.108580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.565089 (E_RNA)
where:
Base-Base interactions energy: -261.962
where: short stacking energy: -116.487
Base-Backbone interact. energy: -0.402
local terms energy: -146.154761
where:
bonds (distance) C4'-P energy: -26.385
bonds (distance) P-C4' energy: -32.369
flat angles C4'-P-C4' energy: -29.499
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -35.602
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -380.801693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.801693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.342184 (E_RNA)
where:
Base-Base interactions energy: -254.049
where: short stacking energy: -108.471
Base-Backbone interact. energy: -0.734
local terms energy: -128.559687
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -18.693
tors. eta vs tors. theta energy: -24.923
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -348.579431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.579431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.831056 (E_RNA)
where:
Base-Base interactions energy: -244.491
where: short stacking energy: -111.952
Base-Backbone interact. energy: 0.662
local terms energy: -111.002263
where:
bonds (distance) C4'-P energy: -18.325
bonds (distance) P-C4' energy: -27.886
flat angles C4'-P-C4' energy: -20.641
flat angles P-C4'-P energy: -17.542
tors. eta vs tors. theta energy: -26.608
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -297.494406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.494406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.207013 (E_RNA)
where:
Base-Base interactions energy: -194.088
where: short stacking energy: -81.771
Base-Backbone interact. energy: -0.924
local terms energy: -103.195312
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -26.850
flat angles C4'-P-C4' energy: -23.531
flat angles P-C4'-P energy: -12.625
tors. eta vs tors. theta energy: -12.369
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: 3
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -319.046313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.046313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.016196 (E_RNA)
where:
Base-Base interactions energy: -219.204
where: short stacking energy: -97.179
Base-Backbone interact. energy: -0.315
local terms energy: -101.497281
where:
bonds (distance) C4'-P energy: -23.669
bonds (distance) P-C4' energy: -22.665
flat angles C4'-P-C4' energy: -21.830
flat angles P-C4'-P energy: -11.862
tors. eta vs tors. theta energy: -21.471
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: 6, replica: 1
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -301.052027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.052027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.815438 (E_RNA)
where:
Base-Base interactions energy: -201.757
where: short stacking energy: -91.817
Base-Backbone interact. energy: 0.902
local terms energy: -103.959905
where:
bonds (distance) C4'-P energy: -26.787
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -13.570
flat angles P-C4'-P energy: -14.336
tors. eta vs tors. theta energy: -17.850
Dist. restrs. and SS energy: 3.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -291.818161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.818161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.973851 (E_RNA)
where:
Base-Base interactions energy: -187.425
where: short stacking energy: -92.468
Base-Backbone interact. energy: -0.206
local terms energy: -108.342847
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -22.625
flat angles C4'-P-C4' energy: -20.039
flat angles P-C4'-P energy: -11.566
tors. eta vs tors. theta energy: -25.158
Dist. restrs. and SS energy: 4.156 (S_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: 43
Temperature: 1.350000
Total energy: -199.545092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.545092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.877040 (E_RNA)
where:
Base-Base interactions energy: -137.312
where: short stacking energy: -56.903
Base-Backbone interact. energy: -0.794
local terms energy: -73.771148
where:
bonds (distance) C4'-P energy: -16.452
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -18.845
flat angles P-C4'-P energy: -4.437
tors. eta vs tors. theta energy: -6.945
Dist. restrs. and SS energy: 12.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -399.161364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.161364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.656301 (E_RNA)
where:
Base-Base interactions energy: -286.839
where: short stacking energy: -121.280
Base-Backbone interact. energy: -0.317
local terms energy: -113.500229
where:
bonds (distance) C4'-P energy: -21.241
bonds (distance) P-C4' energy: -23.878
flat angles C4'-P-C4' energy: -25.910
flat angles P-C4'-P energy: -13.814
tors. eta vs tors. theta energy: -28.657
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: 7
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -402.435067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.435067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.774924 (E_RNA)
where:
Base-Base interactions energy: -283.439
where: short stacking energy: -120.033
Base-Backbone interact. energy: -0.438
local terms energy: -118.897626
where:
bonds (distance) C4'-P energy: -24.258
bonds (distance) P-C4' energy: -21.980
flat angles C4'-P-C4' energy: -23.464
flat angles P-C4'-P energy: -17.676
tors. eta vs tors. theta energy: -31.520
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -365.302886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.302886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.247235 (E_RNA)
where:
Base-Base interactions energy: -250.380
where: short stacking energy: -111.414
Base-Backbone interact. energy: -0.672
local terms energy: -117.195096
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -22.297
flat angles C4'-P-C4' energy: -22.106
flat angles P-C4'-P energy: -19.962
tors. eta vs tors. theta energy: -27.341
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: 4, replica: 5
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -321.261064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.261064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.267137 (E_RNA)
where:
Base-Base interactions energy: -216.761
where: short stacking energy: -86.313
Base-Backbone interact. energy: -1.466
local terms energy: -106.040092
where:
bonds (distance) C4'-P energy: -23.586
bonds (distance) P-C4' energy: -25.131
flat angles C4'-P-C4' energy: -21.994
flat angles P-C4'-P energy: -22.279
tors. eta vs tors. theta energy: -13.050
Dist. restrs. and SS energy: 3.006 (S_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: 44
Temperature: 1.157143
Total energy: -334.496169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.496169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.363664 (E_RNA)
where:
Base-Base interactions energy: -219.995
where: short stacking energy: -94.634
Base-Backbone interact. energy: -1.078
local terms energy: -117.290956
where:
bonds (distance) C4'-P energy: -25.380
bonds (distance) P-C4' energy: -23.272
flat angles C4'-P-C4' energy: -26.940
flat angles P-C4'-P energy: -17.612
tors. eta vs tors. theta energy: -24.088
Dist. restrs. and SS energy: 3.867 (S_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: -325.039047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.039047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.971819 (E_RNA)
where:
Base-Base interactions energy: -212.196
where: short stacking energy: -99.755
Base-Backbone interact. energy: -0.447
local terms energy: -114.328676
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -25.340
flat angles C4'-P-C4' energy: -27.948
flat angles P-C4'-P energy: -16.623
tors. eta vs tors. theta energy: -21.080
Dist. restrs. and SS energy: 1.933 (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: 44
Temperature: 1.285714
Total energy: -277.485931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.485931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.247629 (E_RNA)
where:
Base-Base interactions energy: -194.105
where: short stacking energy: -87.876
Base-Backbone interact. energy: 0.086
local terms energy: -84.227956
where:
bonds (distance) C4'-P energy: -17.668
bonds (distance) P-C4' energy: -27.113
flat angles C4'-P-C4' energy: -16.815
flat angles P-C4'-P energy: -14.689
tors. eta vs tors. theta energy: -7.943
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -185.005211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.005211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.787090 (E_RNA)
where:
Base-Base interactions energy: -115.354
where: short stacking energy: -45.917
Base-Backbone interact. energy: 2.071
local terms energy: -79.503856
where:
bonds (distance) C4'-P energy: -22.278
bonds (distance) P-C4' energy: -20.087
flat angles C4'-P-C4' energy: -20.682
flat angles P-C4'-P energy: -16.498
tors. eta vs tors. theta energy: 0.042
Dist. restrs. and SS energy: 7.782 (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: 2
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -399.068263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.068263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.234434 (E_RNA)
where:
Base-Base interactions energy: -268.051
where: short stacking energy: -115.829
Base-Backbone interact. energy: -0.279
local terms energy: -133.904318
where:
bonds (distance) C4'-P energy: -29.337
bonds (distance) P-C4' energy: -25.429
flat angles C4'-P-C4' energy: -33.054
flat angles P-C4'-P energy: -18.016
tors. eta vs tors. theta energy: -28.068
Dist. restrs. and SS energy: 3.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -387.863365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.863365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.985460 (E_RNA)
where:
Base-Base interactions energy: -257.624
where: short stacking energy: -124.606
Base-Backbone interact. energy: 1.629
local terms energy: -133.989923
where:
bonds (distance) C4'-P energy: -24.307
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -29.342
flat angles P-C4'-P energy: -19.098
tors. eta vs tors. theta energy: -32.735
Dist. restrs. and SS energy: 2.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -388.405160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.405160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.007752 (E_RNA)
where:
Base-Base interactions energy: -260.440
where: short stacking energy: -112.800
Base-Backbone interact. energy: -0.209
local terms energy: -128.358715
where:
bonds (distance) C4'-P energy: -22.025
bonds (distance) P-C4' energy: -28.384
flat angles C4'-P-C4' energy: -29.305
flat angles P-C4'-P energy: -17.382
tors. eta vs tors. theta energy: -31.262
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -318.822439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.822439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.890795 (E_RNA)
where:
Base-Base interactions energy: -212.154
where: short stacking energy: -94.753
Base-Backbone interact. energy: 0.029
local terms energy: -107.765778
where:
bonds (distance) C4'-P energy: -21.057
bonds (distance) P-C4' energy: -25.290
flat angles C4'-P-C4' energy: -21.144
flat angles P-C4'-P energy: -17.993
tors. eta vs tors. theta energy: -22.282
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -312.155549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.155549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.479537 (E_RNA)
where:
Base-Base interactions energy: -209.706
where: short stacking energy: -97.444
Base-Backbone interact. energy: -0.152
local terms energy: -106.621532
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -27.188
flat angles C4'-P-C4' energy: -18.851
flat angles P-C4'-P energy: -12.103
tors. eta vs tors. theta energy: -19.930
Dist. restrs. and SS energy: 4.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -292.674492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.674492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.874271 (E_RNA)
where:
Base-Base interactions energy: -188.279
where: short stacking energy: -81.665
Base-Backbone interact. energy: -0.345
local terms energy: -106.250646
where:
bonds (distance) C4'-P energy: -18.928
bonds (distance) P-C4' energy: -23.432
flat angles C4'-P-C4' energy: -26.206
flat angles P-C4'-P energy: -22.328
tors. eta vs tors. theta energy: -15.357
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -277.094394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.094394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.116316 (E_RNA)
where:
Base-Base interactions energy: -179.632
where: short stacking energy: -78.613
Base-Backbone interact. energy: -1.193
local terms energy: -97.291538
where:
bonds (distance) C4'-P energy: -23.669
bonds (distance) P-C4' energy: -21.526
flat angles C4'-P-C4' energy: -25.908
flat angles P-C4'-P energy: -15.314
tors. eta vs tors. theta energy: -10.874
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: 8, replica: 8
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -199.908932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.908932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.815675 (E_RNA)
where:
Base-Base interactions energy: -136.238
where: short stacking energy: -54.997
Base-Backbone interact. energy: 0.972
local terms energy: -77.549708
where:
bonds (distance) C4'-P energy: -22.221
bonds (distance) P-C4' energy: -24.424
flat angles C4'-P-C4' energy: -14.510
flat angles P-C4'-P energy: -10.719
tors. eta vs tors. theta energy: -5.675
Dist. restrs. and SS energy: 12.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -405.970634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.970634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.584467 (E_RNA)
where:
Base-Base interactions energy: -268.243
where: short stacking energy: -114.154
Base-Backbone interact. energy: -0.838
local terms energy: -138.503179
where:
bonds (distance) C4'-P energy: -26.874
bonds (distance) P-C4' energy: -32.478
flat angles C4'-P-C4' energy: -26.965
flat angles P-C4'-P energy: -19.504
tors. eta vs tors. theta energy: -32.682
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: 2, replica: 6
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -381.963775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.963775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.088260 (E_RNA)
where:
Base-Base interactions energy: -247.368
where: short stacking energy: -123.651
Base-Backbone interact. energy: -0.441
local terms energy: -137.279408
where:
bonds (distance) C4'-P energy: -25.284
bonds (distance) P-C4' energy: -34.206
flat angles C4'-P-C4' energy: -26.116
flat angles P-C4'-P energy: -20.042
tors. eta vs tors. theta energy: -31.631
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: 3, replica: 7
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -385.390761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.390761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.893947 (E_RNA)
where:
Base-Base interactions energy: -266.947
where: short stacking energy: -122.222
Base-Backbone interact. energy: 0.537
local terms energy: -120.324218
where:
bonds (distance) C4'-P energy: -26.637
bonds (distance) P-C4' energy: -23.245
flat angles C4'-P-C4' energy: -26.266
flat angles P-C4'-P energy: -17.801
tors. eta vs tors. theta energy: -26.374
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -320.962612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.962612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.910161 (E_RNA)
where:
Base-Base interactions energy: -212.479
where: short stacking energy: -82.024
Base-Backbone interact. energy: -0.212
local terms energy: -111.219793
where:
bonds (distance) C4'-P energy: -26.916
bonds (distance) P-C4' energy: -29.905
flat angles C4'-P-C4' energy: -23.225
flat angles P-C4'-P energy: -12.080
tors. eta vs tors. theta energy: -19.094
Dist. restrs. and SS energy: 2.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -287.092894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.092894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.432434 (E_RNA)
where:
Base-Base interactions energy: -200.980
where: short stacking energy: -88.378
Base-Backbone interact. energy: 1.099
local terms energy: -90.551212
where:
bonds (distance) C4'-P energy: -26.909
bonds (distance) P-C4' energy: -20.580
flat angles C4'-P-C4' energy: -16.247
flat angles P-C4'-P energy: -12.333
tors. eta vs tors. theta energy: -14.482
Dist. restrs. and SS energy: 3.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -298.529129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.529129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.605142 (E_RNA)
where:
Base-Base interactions energy: -181.052
where: short stacking energy: -78.625
Base-Backbone interact. energy: -0.448
local terms energy: -118.251557
where:
bonds (distance) C4'-P energy: -29.808
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -27.105
flat angles P-C4'-P energy: -15.907
tors. eta vs tors. theta energy: -17.128
Dist. restrs. and SS energy: 1.076 (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: 4
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -305.482105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.482105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.448469 (E_RNA)
where:
Base-Base interactions energy: -208.193
where: short stacking energy: -93.924
Base-Backbone interact. energy: -0.494
local terms energy: -101.761899
where:
bonds (distance) C4'-P energy: -21.947
bonds (distance) P-C4' energy: -20.523
flat angles C4'-P-C4' energy: -20.033
flat angles P-C4'-P energy: -16.510
tors. eta vs tors. theta energy: -22.749
Dist. restrs. and SS energy: 4.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -220.873784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.873784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.349150 (E_RNA)
where:
Base-Base interactions energy: -132.291
where: short stacking energy: -67.253
Base-Backbone interact. energy: -0.843
local terms energy: -97.215477
where:
bonds (distance) C4'-P energy: -23.486
bonds (distance) P-C4' energy: -24.236
flat angles C4'-P-C4' energy: -21.635
flat angles P-C4'-P energy: -16.134
tors. eta vs tors. theta energy: -11.723
Dist. restrs. and SS energy: 9.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -420.129306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.129306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.555559 (E_RNA)
where:
Base-Base interactions energy: -285.944
where: short stacking energy: -119.038
Base-Backbone interact. energy: -0.099
local terms energy: -135.512465
where:
bonds (distance) C4'-P energy: -25.112
bonds (distance) P-C4' energy: -31.211
flat angles C4'-P-C4' energy: -26.163
flat angles P-C4'-P energy: -17.676
tors. eta vs tors. theta energy: -35.351
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: 6
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -372.379661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.379661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.851513 (E_RNA)
where:
Base-Base interactions energy: -242.196
where: short stacking energy: -113.733
Base-Backbone interact. energy: -1.771
local terms energy: -130.885059
where:
bonds (distance) C4'-P energy: -26.539
bonds (distance) P-C4' energy: -29.494
flat angles C4'-P-C4' energy: -29.799
flat angles P-C4'-P energy: -12.174
tors. eta vs tors. theta energy: -32.879
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: 3, replica: 7
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -384.487250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.487250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.698623 (E_RNA)
where:
Base-Base interactions energy: -254.228
where: short stacking energy: -106.955
Base-Backbone interact. energy: -0.095
local terms energy: -131.089828
where:
bonds (distance) C4'-P energy: -30.447
bonds (distance) P-C4' energy: -27.280
flat angles C4'-P-C4' energy: -28.131
flat angles P-C4'-P energy: -16.971
tors. eta vs tors. theta energy: -28.261
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -287.752473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.752473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.379801 (E_RNA)
where:
Base-Base interactions energy: -185.303
where: short stacking energy: -73.455
Base-Backbone interact. energy: -0.891
local terms energy: -103.543081
where:
bonds (distance) C4'-P energy: -27.537
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -22.331
flat angles P-C4'-P energy: -15.494
tors. eta vs tors. theta energy: -10.875
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -307.095128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.095128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.472967 (E_RNA)
where:
Base-Base interactions energy: -203.389
where: short stacking energy: -78.830
Base-Backbone interact. energy: -0.169
local terms energy: -104.914231
where:
bonds (distance) C4'-P energy: -26.567
bonds (distance) P-C4' energy: -22.357
flat angles C4'-P-C4' energy: -25.198
flat angles P-C4'-P energy: -11.956
tors. eta vs tors. theta energy: -18.836
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: 6, replica: 5
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -298.532987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.532987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.665199 (E_RNA)
where:
Base-Base interactions energy: -198.197
where: short stacking energy: -86.076
Base-Backbone interact. energy: 0.740
local terms energy: -103.208214
where:
bonds (distance) C4'-P energy: -30.691
bonds (distance) P-C4' energy: -18.583
flat angles C4'-P-C4' energy: -20.995
flat angles P-C4'-P energy: -9.473
tors. eta vs tors. theta energy: -23.466
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -285.379811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.379811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.828796 (E_RNA)
where:
Base-Base interactions energy: -196.342
where: short stacking energy: -85.181
Base-Backbone interact. energy: -0.627
local terms energy: -91.859713
where:
bonds (distance) C4'-P energy: -18.592
bonds (distance) P-C4' energy: -23.013
flat angles C4'-P-C4' energy: -23.946
flat angles P-C4'-P energy: -12.341
tors. eta vs tors. theta energy: -13.968
Dist. restrs. and SS energy: 3.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -255.136446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.136446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.992590 (E_RNA)
where:
Base-Base interactions energy: -178.764
where: short stacking energy: -79.703
Base-Backbone interact. energy: -0.595
local terms energy: -85.633776
where:
bonds (distance) C4'-P energy: -21.904
bonds (distance) P-C4' energy: -20.334
flat angles C4'-P-C4' energy: -21.057
flat angles P-C4'-P energy: -4.886
tors. eta vs tors. theta energy: -17.453
Dist. restrs. and SS energy: 9.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -413.364094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.364094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.361267 (E_RNA)
where:
Base-Base interactions energy: -278.300
where: short stacking energy: -120.681
Base-Backbone interact. energy: -0.406
local terms energy: -136.874071
where:
bonds (distance) C4'-P energy: -26.149
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -29.257
flat angles P-C4'-P energy: -21.941
tors. eta vs tors. theta energy: -30.319
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -385.518329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.518329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.628630 (E_RNA)
where:
Base-Base interactions energy: -261.059
where: short stacking energy: -123.275
Base-Backbone interact. energy: -2.084
local terms energy: -124.485671
where:
bonds (distance) C4'-P energy: -25.316
bonds (distance) P-C4' energy: -25.906
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -16.158
tors. eta vs tors. theta energy: -28.406
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -391.402045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.402045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.216356 (E_RNA)
where:
Base-Base interactions energy: -258.819
where: short stacking energy: -104.037
Base-Backbone interact. energy: -0.090
local terms energy: -133.308089
where:
bonds (distance) C4'-P energy: -25.878
bonds (distance) P-C4' energy: -29.459
flat angles C4'-P-C4' energy: -26.086
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -29.574
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -301.428660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.428660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.184398 (E_RNA)
where:
Base-Base interactions energy: -200.367
where: short stacking energy: -83.531
Base-Backbone interact. energy: 0.018
local terms energy: -103.834785
where:
bonds (distance) C4'-P energy: -25.710
bonds (distance) P-C4' energy: -25.524
flat angles C4'-P-C4' energy: -21.395
flat angles P-C4'-P energy: -13.717
tors. eta vs tors. theta energy: -17.489
Dist. restrs. and SS energy: 2.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -333.869092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.869092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.776050 (E_RNA)
where:
Base-Base interactions energy: -221.024
where: short stacking energy: -100.808
Base-Backbone interact. energy: 0.292
local terms energy: -117.437513
where:
bonds (distance) C4'-P energy: -25.565
bonds (distance) P-C4' energy: -22.703
flat angles C4'-P-C4' energy: -27.914
flat angles P-C4'-P energy: -15.696
tors. eta vs tors. theta energy: -25.560
Dist. restrs. and SS energy: 3.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -301.860661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.860661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.279415 (E_RNA)
where:
Base-Base interactions energy: -206.776
where: short stacking energy: -92.849
Base-Backbone interact. energy: -0.383
local terms energy: -96.119603
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -23.036
flat angles C4'-P-C4' energy: -24.579
flat angles P-C4'-P energy: -7.587
tors. eta vs tors. theta energy: -16.434
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: 8
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -248.025145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.025145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.131491 (E_RNA)
where:
Base-Base interactions energy: -153.044
where: short stacking energy: -64.061
Base-Backbone interact. energy: -1.885
local terms energy: -101.202406
where:
bonds (distance) C4'-P energy: -28.521
bonds (distance) P-C4' energy: -26.240
flat angles C4'-P-C4' energy: -21.344
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -4.914
Dist. restrs. and SS energy: 8.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -264.739794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.739794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.134262 (E_RNA)
where:
Base-Base interactions energy: -180.131
where: short stacking energy: -80.698
Base-Backbone interact. energy: -0.577
local terms energy: -85.426691
where:
bonds (distance) C4'-P energy: -20.034
bonds (distance) P-C4' energy: -23.871
flat angles C4'-P-C4' energy: -16.834
flat angles P-C4'-P energy: -11.649
tors. eta vs tors. theta energy: -13.038
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -418.746745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.746745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.447935 (E_RNA)
where:
Base-Base interactions energy: -290.189
where: short stacking energy: -121.034
Base-Backbone interact. energy: 0.762
local terms energy: -131.020709
where:
bonds (distance) C4'-P energy: -28.953
bonds (distance) P-C4' energy: -26.132
flat angles C4'-P-C4' energy: -32.285
flat angles P-C4'-P energy: -13.338
tors. eta vs tors. theta energy: -30.313
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: 49
Temperature: 0.964286
Total energy: -415.388128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.388128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.569621 (E_RNA)
where:
Base-Base interactions energy: -288.981
where: short stacking energy: -123.536
Base-Backbone interact. energy: -0.534
local terms energy: -126.054548
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -26.100
flat angles C4'-P-C4' energy: -25.801
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -30.247
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -352.855551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.855551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.084949 (E_RNA)
where:
Base-Base interactions energy: -232.099
where: short stacking energy: -116.597
Base-Backbone interact. energy: -0.142
local terms energy: -123.843979
where:
bonds (distance) C4'-P energy: -25.848
bonds (distance) P-C4' energy: -28.366
flat angles C4'-P-C4' energy: -22.129
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -29.325
Dist. restrs. and SS energy: 3.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -310.546702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.546702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.667430 (E_RNA)
where:
Base-Base interactions energy: -207.943
where: short stacking energy: -90.888
Base-Backbone interact. energy: -0.517
local terms energy: -107.504792
where:
bonds (distance) C4'-P energy: -26.910
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -27.082
flat angles P-C4'-P energy: -12.593
tors. eta vs tors. theta energy: -21.349
Dist. restrs. and SS energy: 4.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -289.642727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.642727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.090044 (E_RNA)
where:
Base-Base interactions energy: -188.630
where: short stacking energy: -73.017
Base-Backbone interact. energy: -0.565
local terms energy: -101.894698
where:
bonds (distance) C4'-P energy: -17.747
bonds (distance) P-C4' energy: -24.892
flat angles C4'-P-C4' energy: -26.669
flat angles P-C4'-P energy: -15.482
tors. eta vs tors. theta energy: -17.105
Dist. restrs. and SS energy: 1.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -300.119723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.119723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.774884 (E_RNA)
where:
Base-Base interactions energy: -194.158
where: short stacking energy: -84.447
Base-Backbone interact. energy: -0.504
local terms energy: -107.112417
where:
bonds (distance) C4'-P energy: -20.374
bonds (distance) P-C4' energy: -25.578
flat angles C4'-P-C4' energy: -21.455
flat angles P-C4'-P energy: -17.804
tors. eta vs tors. theta energy: -21.902
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: 7, replica: 8
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -218.489890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.489890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.965620 (E_RNA)
where:
Base-Base interactions energy: -144.822
where: short stacking energy: -64.089
Base-Backbone interact. energy: -0.124
local terms energy: -80.018848
where:
bonds (distance) C4'-P energy: -22.228
bonds (distance) P-C4' energy: -14.771
flat angles C4'-P-C4' energy: -22.949
flat angles P-C4'-P energy: -18.442
tors. eta vs tors. theta energy: -1.629
Dist. restrs. and SS energy: 6.476 (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: 4
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -290.204366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.204366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.862451 (E_RNA)
where:
Base-Base interactions energy: -188.900
where: short stacking energy: -79.879
Base-Backbone interact. energy: -1.609
local terms energy: -103.353740
where:
bonds (distance) C4'-P energy: -25.446
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -23.754
flat angles P-C4'-P energy: -20.769
tors. eta vs tors. theta energy: -12.763
Dist. restrs. and SS energy: 3.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -418.575955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.575955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.514671 (E_RNA)
where:
Base-Base interactions energy: -288.200
where: short stacking energy: -117.669
Base-Backbone interact. energy: -0.413
local terms energy: -130.901642
where:
bonds (distance) C4'-P energy: -23.011
bonds (distance) P-C4' energy: -31.267
flat angles C4'-P-C4' energy: -27.309
flat angles P-C4'-P energy: -16.952
tors. eta vs tors. theta energy: -32.362
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: 2
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -416.706585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.706585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.619146 (E_RNA)
where:
Base-Base interactions energy: -286.219
where: short stacking energy: -110.604
Base-Backbone interact. energy: -1.627
local terms energy: -130.773868
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -25.707
flat angles C4'-P-C4' energy: -26.286
flat angles P-C4'-P energy: -18.915
tors. eta vs tors. theta energy: -32.003
Dist. restrs. and SS energy: 1.913 (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: 6
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -364.882194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.882194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.778911 (E_RNA)
where:
Base-Base interactions energy: -230.704
where: short stacking energy: -107.051
Base-Backbone interact. energy: -0.413
local terms energy: -134.661052
where:
bonds (distance) C4'-P energy: -29.226
bonds (distance) P-C4' energy: -29.970
flat angles C4'-P-C4' energy: -26.020
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -29.201
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: 4, replica: 5
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -345.945330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.945330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.735299 (E_RNA)
where:
Base-Base interactions energy: -221.078
where: short stacking energy: -96.300
Base-Backbone interact. energy: -1.474
local terms energy: -125.183022
where:
bonds (distance) C4'-P energy: -30.628
bonds (distance) P-C4' energy: -25.090
flat angles C4'-P-C4' energy: -24.880
flat angles P-C4'-P energy: -21.957
tors. eta vs tors. theta energy: -22.628
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: 5, replica: 1
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -307.130508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.130508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.137170 (E_RNA)
where:
Base-Base interactions energy: -195.199
where: short stacking energy: -86.790
Base-Backbone interact. energy: -0.356
local terms energy: -112.582473
where:
bonds (distance) C4'-P energy: -13.633
bonds (distance) P-C4' energy: -32.320
flat angles C4'-P-C4' energy: -28.217
flat angles P-C4'-P energy: -20.361
tors. eta vs tors. theta energy: -18.051
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -300.833884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.833884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.354139 (E_RNA)
where:
Base-Base interactions energy: -195.631
where: short stacking energy: -80.299
Base-Backbone interact. energy: -0.345
local terms energy: -110.378174
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -24.165
flat angles C4'-P-C4' energy: -23.360
flat angles P-C4'-P energy: -14.369
tors. eta vs tors. theta energy: -20.341
Dist. restrs. and SS energy: 5.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -284.491445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.491445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.396858 (E_RNA)
where:
Base-Base interactions energy: -185.412
where: short stacking energy: -72.731
Base-Backbone interact. energy: -0.294
local terms energy: -101.691425
where:
bonds (distance) C4'-P energy: -28.132
bonds (distance) P-C4' energy: -24.224
flat angles C4'-P-C4' energy: -23.692
flat angles P-C4'-P energy: -13.387
tors. eta vs tors. theta energy: -12.257
Dist. restrs. and SS energy: 2.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -231.723878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.723878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.410580 (E_RNA)
where:
Base-Base interactions energy: -145.845
where: short stacking energy: -57.440
Base-Backbone interact. energy: -0.409
local terms energy: -93.156068
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -20.668
flat angles C4'-P-C4' energy: -25.240
flat angles P-C4'-P energy: -12.153
tors. eta vs tors. theta energy: -6.594
Dist. restrs. and SS energy: 7.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -432.778208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.778208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.630909 (E_RNA)
where:
Base-Base interactions energy: -292.376
where: short stacking energy: -129.334
Base-Backbone interact. energy: -1.793
local terms energy: -139.462199
where:
bonds (distance) C4'-P energy: -27.614
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -27.576
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -35.997
Dist. restrs. and SS energy: 0.853 (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: 2
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -396.144115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.144115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.508156 (E_RNA)
where:
Base-Base interactions energy: -272.248
where: short stacking energy: -106.953
Base-Backbone interact. energy: -0.286
local terms energy: -126.974602
where:
bonds (distance) C4'-P energy: -27.511
bonds (distance) P-C4' energy: -25.564
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -13.514
tors. eta vs tors. theta energy: -31.462
Dist. restrs. and SS energy: 3.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -344.919497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.919497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.228151 (E_RNA)
where:
Base-Base interactions energy: -221.008
where: short stacking energy: -103.024
Base-Backbone interact. energy: -0.369
local terms energy: -126.851025
where:
bonds (distance) C4'-P energy: -30.877
bonds (distance) P-C4' energy: -31.815
flat angles C4'-P-C4' energy: -27.287
flat angles P-C4'-P energy: -11.727
tors. eta vs tors. theta energy: -25.145
Dist. restrs. and SS energy: 3.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 51
Temperature: 1.092857
Total energy: -313.774222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.774222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.648950 (E_RNA)
where:
Base-Base interactions energy: -205.570
where: short stacking energy: -96.581
Base-Backbone interact. energy: -0.228
local terms energy: -109.851015
where:
bonds (distance) C4'-P energy: -24.298
bonds (distance) P-C4' energy: -19.896
flat angles C4'-P-C4' energy: -27.493
flat angles P-C4'-P energy: -17.591
tors. eta vs tors. theta energy: -20.573
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -312.655072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.655072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.931216 (E_RNA)
where:
Base-Base interactions energy: -188.430
where: short stacking energy: -78.614
Base-Backbone interact. energy: -2.989
local terms energy: -121.511667
where:
bonds (distance) C4'-P energy: -23.163
bonds (distance) P-C4' energy: -28.218
flat angles C4'-P-C4' energy: -29.973
flat angles P-C4'-P energy: -20.232
tors. eta vs tors. theta energy: -19.925
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -292.649038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.649038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.312965 (E_RNA)
where:
Base-Base interactions energy: -200.970
where: short stacking energy: -87.152
Base-Backbone interact. energy: -0.220
local terms energy: -92.122554
where:
bonds (distance) C4'-P energy: -22.855
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -25.221
flat angles P-C4'-P energy: -7.404
tors. eta vs tors. theta energy: -7.429
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -296.448805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.448805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.762383 (E_RNA)
where:
Base-Base interactions energy: -199.130
where: short stacking energy: -75.384
Base-Backbone interact. energy: -0.319
local terms energy: -100.312699
where:
bonds (distance) C4'-P energy: -21.848
bonds (distance) P-C4' energy: -22.469
flat angles C4'-P-C4' energy: -23.892
flat angles P-C4'-P energy: -13.499
tors. eta vs tors. theta energy: -18.605
Dist. restrs. and SS energy: 3.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -218.060170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.060170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.192043 (E_RNA)
where:
Base-Base interactions energy: -128.506
where: short stacking energy: -48.733
Base-Backbone interact. energy: -0.977
local terms energy: -93.709625
where:
bonds (distance) C4'-P energy: -27.639
bonds (distance) P-C4' energy: -24.942
flat angles C4'-P-C4' energy: -20.733
flat angles P-C4'-P energy: -17.276
tors. eta vs tors. theta energy: -3.119
Dist. restrs. and SS energy: 5.132 (S_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: 52
Temperature: 0.900000
Total energy: -438.056286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.056286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.743816 (E_RNA)
where:
Base-Base interactions energy: -299.770
where: short stacking energy: -127.527
Base-Backbone interact. energy: -1.347
local terms energy: -137.627285
where:
bonds (distance) C4'-P energy: -27.532
bonds (distance) P-C4' energy: -30.640
flat angles C4'-P-C4' energy: -28.685
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -30.501
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -398.354702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.354702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.230601 (E_RNA)
where:
Base-Base interactions energy: -271.674
where: short stacking energy: -114.330
Base-Backbone interact. energy: -0.790
local terms energy: -129.766818
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -31.393
flat angles C4'-P-C4' energy: -24.903
flat angles P-C4'-P energy: -15.165
tors. eta vs tors. theta energy: -29.621
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: 3, replica: 6
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -356.446160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.446160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.910183 (E_RNA)
where:
Base-Base interactions energy: -234.920
where: short stacking energy: -117.700
Base-Backbone interact. energy: 0.779
local terms energy: -123.769890
where:
bonds (distance) C4'-P energy: -25.388
bonds (distance) P-C4' energy: -25.380
flat angles C4'-P-C4' energy: -25.906
flat angles P-C4'-P energy: -16.059
tors. eta vs tors. theta energy: -31.036
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -310.247223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.247223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.821602 (E_RNA)
where:
Base-Base interactions energy: -209.479
where: short stacking energy: -85.837
Base-Backbone interact. energy: 1.697
local terms energy: -107.039406
where:
bonds (distance) C4'-P energy: -26.936
bonds (distance) P-C4' energy: -24.297
flat angles C4'-P-C4' energy: -19.387
flat angles P-C4'-P energy: -16.906
tors. eta vs tors. theta energy: -19.513
Dist. restrs. and SS energy: 4.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -335.741797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.741797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.340408 (E_RNA)
where:
Base-Base interactions energy: -219.523
where: short stacking energy: -91.357
Base-Backbone interact. energy: -0.890
local terms energy: -117.282319
where:
bonds (distance) C4'-P energy: -15.716
bonds (distance) P-C4' energy: -30.211
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -19.714
tors. eta vs tors. theta energy: -21.687
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -297.819317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.819317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.271369 (E_RNA)
where:
Base-Base interactions energy: -198.211
where: short stacking energy: -88.800
Base-Backbone interact. energy: 3.495
local terms energy: -104.555051
where:
bonds (distance) C4'-P energy: -25.359
bonds (distance) P-C4' energy: -25.547
flat angles C4'-P-C4' energy: -23.899
flat angles P-C4'-P energy: -9.881
tors. eta vs tors. theta energy: -19.870
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: 7, replica: 3
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -288.764210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.764210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.128092 (E_RNA)
where:
Base-Base interactions energy: -211.874
where: short stacking energy: -90.693
Base-Backbone interact. energy: -0.728
local terms energy: -79.525608
where:
bonds (distance) C4'-P energy: -22.618
bonds (distance) P-C4' energy: -21.751
flat angles C4'-P-C4' energy: -18.455
flat angles P-C4'-P energy: -9.543
tors. eta vs tors. theta energy: -7.158
Dist. restrs. and SS energy: 3.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -215.855117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.855117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.301254 (E_RNA)
where:
Base-Base interactions energy: -139.617
where: short stacking energy: -65.435
Base-Backbone interact. energy: -0.109
local terms energy: -79.575845
where:
bonds (distance) C4'-P energy: -24.845
bonds (distance) P-C4' energy: -20.790
flat angles C4'-P-C4' energy: -13.341
flat angles P-C4'-P energy: -5.625
tors. eta vs tors. theta energy: -14.974
Dist. restrs. and SS energy: 3.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -441.114987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.114987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.700298 (E_RNA)
where:
Base-Base interactions energy: -302.716
where: short stacking energy: -126.290
Base-Backbone interact. energy: -0.705
local terms energy: -138.279376
where:
bonds (distance) C4'-P energy: -31.950
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -26.593
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -30.351
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -401.911092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.911092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.214437 (E_RNA)
where:
Base-Base interactions energy: -275.175
where: short stacking energy: -114.237
Base-Backbone interact. energy: 0.117
local terms energy: -130.281009
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -31.903
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -15.113
tors. eta vs tors. theta energy: -27.255
Dist. restrs. and SS energy: 3.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -355.768961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.768961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.794508 (E_RNA)
where:
Base-Base interactions energy: -230.954
where: short stacking energy: -118.109
Base-Backbone interact. energy: -0.207
local terms energy: -125.633913
where:
bonds (distance) C4'-P energy: -26.479
bonds (distance) P-C4' energy: -25.385
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -15.913
tors. eta vs tors. theta energy: -29.646
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -304.393467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.393467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.991707 (E_RNA)
where:
Base-Base interactions energy: -203.737
where: short stacking energy: -83.894
Base-Backbone interact. energy: -0.706
local terms energy: -104.918692
where:
bonds (distance) C4'-P energy: -25.032
bonds (distance) P-C4' energy: -24.334
flat angles C4'-P-C4' energy: -28.002
flat angles P-C4'-P energy: -16.664
tors. eta vs tors. theta energy: -10.887
Dist. restrs. and SS energy: 4.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -315.569126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.569126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.067788 (E_RNA)
where:
Base-Base interactions energy: -204.026
where: short stacking energy: -93.909
Base-Backbone interact. energy: -2.305
local terms energy: -111.736397
where:
bonds (distance) C4'-P energy: -28.368
bonds (distance) P-C4' energy: -25.088
flat angles C4'-P-C4' energy: -22.536
flat angles P-C4'-P energy: -13.708
tors. eta vs tors. theta energy: -22.036
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: 3
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -284.741272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.741272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.884092 (E_RNA)
where:
Base-Base interactions energy: -188.587
where: short stacking energy: -87.471
Base-Backbone interact. energy: -0.776
local terms energy: -97.521139
where:
bonds (distance) C4'-P energy: -25.105
bonds (distance) P-C4' energy: -25.091
flat angles C4'-P-C4' energy: -26.761
flat angles P-C4'-P energy: -10.254
tors. eta vs tors. theta energy: -10.310
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -263.719896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.719896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.775839 (E_RNA)
where:
Base-Base interactions energy: -180.745
where: short stacking energy: -80.591
Base-Backbone interact. energy: 1.549
local terms energy: -87.580016
where:
bonds (distance) C4'-P energy: -19.438
bonds (distance) P-C4' energy: -15.850
flat angles C4'-P-C4' energy: -21.348
flat angles P-C4'-P energy: -19.973
tors. eta vs tors. theta energy: -10.971
Dist. restrs. and SS energy: 3.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -258.627344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.627344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.480073 (E_RNA)
where:
Base-Base interactions energy: -172.350
where: short stacking energy: -70.769
Base-Backbone interact. energy: -0.458
local terms energy: -88.671781
where:
bonds (distance) C4'-P energy: -22.699
bonds (distance) P-C4' energy: -21.541
flat angles C4'-P-C4' energy: -17.029
flat angles P-C4'-P energy: -11.551
tors. eta vs tors. theta energy: -15.852
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: 1, replica: 7
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -427.379690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.379690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.024154 (E_RNA)
where:
Base-Base interactions energy: -287.466
where: short stacking energy: -124.907
Base-Backbone interact. energy: -2.093
local terms energy: -138.465717
where:
bonds (distance) C4'-P energy: -31.194
bonds (distance) P-C4' energy: -27.439
flat angles C4'-P-C4' energy: -22.478
flat angles P-C4'-P energy: -24.110
tors. eta vs tors. theta energy: -33.245
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -425.018456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.018456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.078585 (E_RNA)
where:
Base-Base interactions energy: -285.833
where: short stacking energy: -111.510
Base-Backbone interact. energy: -1.800
local terms energy: -139.445693
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -34.264
flat angles C4'-P-C4' energy: -26.933
flat angles P-C4'-P energy: -20.566
tors. eta vs tors. theta energy: -30.252
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: 3, replica: 6
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -350.049224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.049224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.994182 (E_RNA)
where:
Base-Base interactions energy: -224.754
where: short stacking energy: -103.903
Base-Backbone interact. energy: -0.354
local terms energy: -125.885453
where:
bonds (distance) C4'-P energy: -32.102
bonds (distance) P-C4' energy: -30.589
flat angles C4'-P-C4' energy: -28.488
flat angles P-C4'-P energy: -3.297
tors. eta vs tors. theta energy: -31.410
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -320.849253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.849253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.054763 (E_RNA)
where:
Base-Base interactions energy: -204.667
where: short stacking energy: -95.445
Base-Backbone interact. energy: -0.651
local terms energy: -119.736754
where:
bonds (distance) C4'-P energy: -25.785
bonds (distance) P-C4' energy: -27.398
flat angles C4'-P-C4' energy: -24.523
flat angles P-C4'-P energy: -20.758
tors. eta vs tors. theta energy: -21.273
Dist. restrs. and SS energy: 4.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -304.128214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.128214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.341831 (E_RNA)
where:
Base-Base interactions energy: -195.594
where: short stacking energy: -88.985
Base-Backbone interact. energy: -0.763
local terms energy: -108.984573
where:
bonds (distance) C4'-P energy: -21.102
bonds (distance) P-C4' energy: -31.201
flat angles C4'-P-C4' energy: -24.147
flat angles P-C4'-P energy: -14.667
tors. eta vs tors. theta energy: -17.868
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: 6, replica: 1
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -303.575810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.575810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.060420 (E_RNA)
where:
Base-Base interactions energy: -208.342
where: short stacking energy: -91.338
Base-Backbone interact. energy: -1.150
local terms energy: -97.569107
where:
bonds (distance) C4'-P energy: -25.366
bonds (distance) P-C4' energy: -24.404
flat angles C4'-P-C4' energy: -19.304
flat angles P-C4'-P energy: -10.931
tors. eta vs tors. theta energy: -17.564
Dist. restrs. and SS energy: 3.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -308.829445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.829445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.075459 (E_RNA)
where:
Base-Base interactions energy: -203.826
where: short stacking energy: -75.383
Base-Backbone interact. energy: -0.161
local terms energy: -105.087845
where:
bonds (distance) C4'-P energy: -31.450
bonds (distance) P-C4' energy: -18.782
flat angles C4'-P-C4' energy: -19.333
flat angles P-C4'-P energy: -17.891
tors. eta vs tors. theta energy: -17.631
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -282.851810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.851810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.463286 (E_RNA)
where:
Base-Base interactions energy: -186.499
where: short stacking energy: -72.103
Base-Backbone interact. energy: 0.953
local terms energy: -98.917727
where:
bonds (distance) C4'-P energy: -30.500
bonds (distance) P-C4' energy: -25.811
flat angles C4'-P-C4' energy: -15.292
flat angles P-C4'-P energy: -17.634
tors. eta vs tors. theta energy: -9.681
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: 1, replica: 7
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -420.468581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.468581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.758847 (E_RNA)
where:
Base-Base interactions energy: -302.864
where: short stacking energy: -131.748
Base-Backbone interact. energy: -0.173
local terms energy: -117.722249
where:
bonds (distance) C4'-P energy: -23.243
bonds (distance) P-C4' energy: -29.355
flat angles C4'-P-C4' energy: -21.480
flat angles P-C4'-P energy: -14.988
tors. eta vs tors. theta energy: -28.657
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -428.678645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.678645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.348235 (E_RNA)
where:
Base-Base interactions energy: -294.020
where: short stacking energy: -115.081
Base-Backbone interact. energy: -0.220
local terms energy: -135.108707
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -26.514
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -30.277
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: 3, replica: 6
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -324.580857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.580857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.742314 (E_RNA)
where:
Base-Base interactions energy: -216.784
where: short stacking energy: -93.066
Base-Backbone interact. energy: -0.426
local terms energy: -115.830814
where:
bonds (distance) C4'-P energy: -26.091
bonds (distance) P-C4' energy: -24.858
flat angles C4'-P-C4' energy: -22.191
flat angles P-C4'-P energy: -18.083
tors. eta vs tors. theta energy: -24.609
Dist. restrs. and SS energy: 8.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -310.666529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.666529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.295277 (E_RNA)
where:
Base-Base interactions energy: -204.205
where: short stacking energy: -81.707
Base-Backbone interact. energy: -0.982
local terms energy: -107.107513
where:
bonds (distance) C4'-P energy: -23.284
bonds (distance) P-C4' energy: -22.632
flat angles C4'-P-C4' energy: -30.061
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -18.117
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: 5, replica: 5
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -319.510274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.510274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.534614 (E_RNA)
where:
Base-Base interactions energy: -213.604
where: short stacking energy: -93.189
Base-Backbone interact. energy: 0.806
local terms energy: -109.748824
where:
bonds (distance) C4'-P energy: -23.297
bonds (distance) P-C4' energy: -25.985
flat angles C4'-P-C4' energy: -27.152
flat angles P-C4'-P energy: -13.411
tors. eta vs tors. theta energy: -19.903
Dist. restrs. and SS energy: 3.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -303.330392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.330392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.705292 (E_RNA)
where:
Base-Base interactions energy: -186.239
where: short stacking energy: -76.410
Base-Backbone interact. energy: -1.327
local terms energy: -116.139052
where:
bonds (distance) C4'-P energy: -23.522
bonds (distance) P-C4' energy: -27.872
flat angles C4'-P-C4' energy: -27.892
flat angles P-C4'-P energy: -18.875
tors. eta vs tors. theta energy: -17.978
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -289.984241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.984241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.041644 (E_RNA)
where:
Base-Base interactions energy: -200.245
where: short stacking energy: -82.782
Base-Backbone interact. energy: -0.538
local terms energy: -91.258530
where:
bonds (distance) C4'-P energy: -19.530
bonds (distance) P-C4' energy: -25.824
flat angles C4'-P-C4' energy: -20.394
flat angles P-C4'-P energy: -9.500
tors. eta vs tors. theta energy: -16.010
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: 8, replica: 4
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -259.844170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.844170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.618835 (E_RNA)
where:
Base-Base interactions energy: -175.301
where: short stacking energy: -77.335
Base-Backbone interact. energy: -0.390
local terms energy: -85.927431
where:
bonds (distance) C4'-P energy: -11.378
bonds (distance) P-C4' energy: -31.243
flat angles C4'-P-C4' energy: -15.103
flat angles P-C4'-P energy: -13.260
tors. eta vs tors. theta energy: -14.943
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: 1, replica: 7
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -427.781401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.781401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.062273 (E_RNA)
where:
Base-Base interactions energy: -296.739
where: short stacking energy: -128.696
Base-Backbone interact. energy: 0.161
local terms energy: -131.483375
where:
bonds (distance) C4'-P energy: -22.797
bonds (distance) P-C4' energy: -25.220
flat angles C4'-P-C4' energy: -26.550
flat angles P-C4'-P energy: -24.910
tors. eta vs tors. theta energy: -32.007
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -426.359341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.359341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.211982 (E_RNA)
where:
Base-Base interactions energy: -297.328
where: short stacking energy: -123.093
Base-Backbone interact. energy: -0.404
local terms energy: -129.480473
where:
bonds (distance) C4'-P energy: -26.278
bonds (distance) P-C4' energy: -28.042
flat angles C4'-P-C4' energy: -26.142
flat angles P-C4'-P energy: -14.396
tors. eta vs tors. theta energy: -34.622
Dist. restrs. and SS energy: 0.853 (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: 3
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -333.523227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.523227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.842554 (E_RNA)
where:
Base-Base interactions energy: -219.476
where: short stacking energy: -103.423
Base-Backbone interact. energy: -1.112
local terms energy: -114.253682
where:
bonds (distance) C4'-P energy: -18.598
bonds (distance) P-C4' energy: -26.567
flat angles C4'-P-C4' energy: -27.936
flat angles P-C4'-P energy: -14.158
tors. eta vs tors. theta energy: -26.994
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: 4, replica: 6
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -332.224931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.224931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.178866 (E_RNA)
where:
Base-Base interactions energy: -220.351
where: short stacking energy: -106.325
Base-Backbone interact. energy: 0.803
local terms energy: -114.630671
where:
bonds (distance) C4'-P energy: -24.738
bonds (distance) P-C4' energy: -24.376
flat angles C4'-P-C4' energy: -24.679
flat angles P-C4'-P energy: -17.221
tors. eta vs tors. theta energy: -23.616
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: 5, replica: 5
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -321.989667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.989667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.276639 (E_RNA)
where:
Base-Base interactions energy: -205.574
where: short stacking energy: -87.309
Base-Backbone interact. energy: -0.863
local terms energy: -117.839845
where:
bonds (distance) C4'-P energy: -15.447
bonds (distance) P-C4' energy: -27.273
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -20.080
tors. eta vs tors. theta energy: -26.812
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: 6, replica: 1
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -273.666465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.666465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.996899 (E_RNA)
where:
Base-Base interactions energy: -185.897
where: short stacking energy: -75.130
Base-Backbone interact. energy: -2.231
local terms energy: -87.017564
where:
bonds (distance) C4'-P energy: -14.084
bonds (distance) P-C4' energy: -18.207
flat angles C4'-P-C4' energy: -22.809
flat angles P-C4'-P energy: -17.413
tors. eta vs tors. theta energy: -14.504
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -287.812050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.812050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.133430 (E_RNA)
where:
Base-Base interactions energy: -182.531
where: short stacking energy: -77.316
Base-Backbone interact. energy: -0.951
local terms energy: -109.651828
where:
bonds (distance) C4'-P energy: -22.092
bonds (distance) P-C4' energy: -28.775
flat angles C4'-P-C4' energy: -29.177
flat angles P-C4'-P energy: -16.349
tors. eta vs tors. theta energy: -13.259
Dist. restrs. and SS energy: 5.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -280.204527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.204527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.590247 (E_RNA)
where:
Base-Base interactions energy: -177.893
where: short stacking energy: -80.333
Base-Backbone interact. energy: -0.284
local terms energy: -104.413102
where:
bonds (distance) C4'-P energy: -25.434
bonds (distance) P-C4' energy: -23.601
flat angles C4'-P-C4' energy: -24.020
flat angles P-C4'-P energy: -14.763
tors. eta vs tors. theta energy: -16.595
Dist. restrs. and SS energy: 2.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -431.095906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.095906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.740815 (E_RNA)
where:
Base-Base interactions energy: -307.566
where: short stacking energy: -136.041
Base-Backbone interact. energy: -1.498
local terms energy: -122.676835
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -22.873
flat angles C4'-P-C4' energy: -24.255
flat angles P-C4'-P energy: -18.619
tors. eta vs tors. theta energy: -31.864
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -408.514156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.514156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.430848 (E_RNA)
where:
Base-Base interactions energy: -277.711
where: short stacking energy: -113.585
Base-Backbone interact. energy: -0.167
local terms energy: -134.552470
where:
bonds (distance) C4'-P energy: -26.206
bonds (distance) P-C4' energy: -31.504
flat angles C4'-P-C4' energy: -25.238
flat angles P-C4'-P energy: -20.877
tors. eta vs tors. theta energy: -30.728
Dist. restrs. and SS energy: 3.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -341.743930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.743930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.650254 (E_RNA)
where:
Base-Base interactions energy: -222.576
where: short stacking energy: -105.950
Base-Backbone interact. energy: -0.862
local terms energy: -119.211945
where:
bonds (distance) C4'-P energy: -24.302
bonds (distance) P-C4' energy: -26.115
flat angles C4'-P-C4' energy: -32.123
flat angles P-C4'-P energy: -11.941
tors. eta vs tors. theta energy: -24.730
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -333.621761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.621761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.306870 (E_RNA)
where:
Base-Base interactions energy: -220.234
where: short stacking energy: -104.255
Base-Backbone interact. energy: -0.359
local terms energy: -113.713815
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -21.645
flat angles C4'-P-C4' energy: -29.570
flat angles P-C4'-P energy: -15.614
tors. eta vs tors. theta energy: -19.955
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -296.755481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.755481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.278304 (E_RNA)
where:
Base-Base interactions energy: -203.449
where: short stacking energy: -91.018
Base-Backbone interact. energy: 0.619
local terms energy: -97.882146
where:
bonds (distance) C4'-P energy: -20.895
bonds (distance) P-C4' energy: -25.728
flat angles C4'-P-C4' energy: -24.077
flat angles P-C4'-P energy: -11.325
tors. eta vs tors. theta energy: -15.856
Dist. restrs. and SS energy: 2.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -301.423943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.423943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.996982 (E_RNA)
where:
Base-Base interactions energy: -196.293
where: short stacking energy: -85.018
Base-Backbone interact. energy: -0.440
local terms energy: -109.263968
where:
bonds (distance) C4'-P energy: -21.314
bonds (distance) P-C4' energy: -25.436
flat angles C4'-P-C4' energy: -31.442
flat angles P-C4'-P energy: -18.954
tors. eta vs tors. theta energy: -12.119
Dist. restrs. and SS energy: 4.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -271.250047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.250047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.475712 (E_RNA)
where:
Base-Base interactions energy: -178.577
where: short stacking energy: -74.481
Base-Backbone interact. energy: 1.494
local terms energy: -98.391914
where:
bonds (distance) C4'-P energy: -22.457
bonds (distance) P-C4' energy: -28.676
flat angles C4'-P-C4' energy: -16.615
flat angles P-C4'-P energy: -22.825
tors. eta vs tors. theta energy: -7.819
Dist. restrs. and SS energy: 4.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -269.937978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.937978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.164202 (E_RNA)
where:
Base-Base interactions energy: -178.696
where: short stacking energy: -79.102
Base-Backbone interact. energy: -0.386
local terms energy: -94.081600
where:
bonds (distance) C4'-P energy: -8.109
bonds (distance) P-C4' energy: -24.971
flat angles C4'-P-C4' energy: -26.212
flat angles P-C4'-P energy: -17.738
tors. eta vs tors. theta energy: -17.052
Dist. restrs. and SS energy: 3.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -423.305422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.305422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.723283 (E_RNA)
where:
Base-Base interactions energy: -285.168
where: short stacking energy: -123.871
Base-Backbone interact. energy: -0.581
local terms energy: -137.974760
where:
bonds (distance) C4'-P energy: -27.656
bonds (distance) P-C4' energy: -26.658
flat angles C4'-P-C4' energy: -30.435
flat angles P-C4'-P energy: -20.780
tors. eta vs tors. theta energy: -32.446
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -430.159695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.159695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.027362 (E_RNA)
where:
Base-Base interactions energy: -295.062
where: short stacking energy: -120.305
Base-Backbone interact. energy: -2.593
local terms energy: -133.372982
where:
bonds (distance) C4'-P energy: -30.445
bonds (distance) P-C4' energy: -30.740
flat angles C4'-P-C4' energy: -20.314
flat angles P-C4'-P energy: -17.899
tors. eta vs tors. theta energy: -33.975
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -331.742563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.742563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.560510 (E_RNA)
where:
Base-Base interactions energy: -215.964
where: short stacking energy: -101.504
Base-Backbone interact. energy: -0.688
local terms energy: -116.908117
where:
bonds (distance) C4'-P energy: -27.400
bonds (distance) P-C4' energy: -32.450
flat angles C4'-P-C4' energy: -23.457
flat angles P-C4'-P energy: -11.368
tors. eta vs tors. theta energy: -22.233
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: 4, replica: 6
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -313.317505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.317505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.473002 (E_RNA)
where:
Base-Base interactions energy: -207.307
where: short stacking energy: -91.409
Base-Backbone interact. energy: -1.175
local terms energy: -105.085598
where:
bonds (distance) C4'-P energy: -21.997
bonds (distance) P-C4' energy: -25.373
flat angles C4'-P-C4' energy: -24.558
flat angles P-C4'-P energy: -15.942
tors. eta vs tors. theta energy: -17.216
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -315.588163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.588163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.303249 (E_RNA)
where:
Base-Base interactions energy: -207.584
where: short stacking energy: -90.051
Base-Backbone interact. energy: -1.078
local terms energy: -111.876229
where:
bonds (distance) C4'-P energy: -23.147
bonds (distance) P-C4' energy: -25.188
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -13.592
tors. eta vs tors. theta energy: -19.660
Dist. restrs. and SS energy: 3.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -306.246710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.246710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.932573 (E_RNA)
where:
Base-Base interactions energy: -192.509
where: short stacking energy: -85.535
Base-Backbone interact. energy: -0.303
local terms energy: -118.120530
where:
bonds (distance) C4'-P energy: -24.510
bonds (distance) P-C4' energy: -32.169
flat angles C4'-P-C4' energy: -26.634
flat angles P-C4'-P energy: -18.565
tors. eta vs tors. theta energy: -16.241
Dist. restrs. and SS energy: 4.686 (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: 4
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -276.812967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.812967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.163246 (E_RNA)
where:
Base-Base interactions energy: -189.647
where: short stacking energy: -80.249
Base-Backbone interact. energy: -0.165
local terms energy: -89.351092
where:
bonds (distance) C4'-P energy: -22.358
bonds (distance) P-C4' energy: -27.995
flat angles C4'-P-C4' energy: -24.126
flat angles P-C4'-P energy: -8.332
tors. eta vs tors. theta energy: -6.540
Dist. restrs. and SS energy: 2.350 (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: 1
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -273.166125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.166125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.896275 (E_RNA)
where:
Base-Base interactions energy: -187.682
where: short stacking energy: -77.067
Base-Backbone interact. energy: -1.521
local terms energy: -86.693032
where:
bonds (distance) C4'-P energy: -12.674
bonds (distance) P-C4' energy: -25.469
flat angles C4'-P-C4' energy: -17.456
flat angles P-C4'-P energy: -20.547
tors. eta vs tors. theta energy: -10.547
Dist. restrs. and SS energy: 2.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -417.685059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.685059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.460819 (E_RNA)
where:
Base-Base interactions energy: -282.260
where: short stacking energy: -108.376
Base-Backbone interact. energy: 0.324
local terms energy: -136.525005
where:
bonds (distance) C4'-P energy: -26.221
bonds (distance) P-C4' energy: -28.140
flat angles C4'-P-C4' energy: -31.472
flat angles P-C4'-P energy: -18.401
tors. eta vs tors. theta energy: -32.291
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -417.624701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.624701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.765359 (E_RNA)
where:
Base-Base interactions energy: -295.899
where: short stacking energy: -124.081
Base-Backbone interact. energy: -1.543
local terms energy: -120.323117
where:
bonds (distance) C4'-P energy: -23.313
bonds (distance) P-C4' energy: -25.713
flat angles C4'-P-C4' energy: -22.440
flat angles P-C4'-P energy: -14.634
tors. eta vs tors. theta energy: -34.223
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -342.313425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.313425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.801517 (E_RNA)
where:
Base-Base interactions energy: -227.808
where: short stacking energy: -102.733
Base-Backbone interact. energy: -1.873
local terms energy: -113.120390
where:
bonds (distance) C4'-P energy: -30.646
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -27.724
flat angles P-C4'-P energy: -15.604
tors. eta vs tors. theta energy: -17.632
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -346.079341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.079341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.954570 (E_RNA)
where:
Base-Base interactions energy: -226.812
where: short stacking energy: -111.216
Base-Backbone interact. energy: -0.283
local terms energy: -123.214091
where:
bonds (distance) C4'-P energy: -23.686
bonds (distance) P-C4' energy: -27.042
flat angles C4'-P-C4' energy: -26.269
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -28.229
Dist. restrs. and SS energy: 2.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -319.862517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.862517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.734026 (E_RNA)
where:
Base-Base interactions energy: -205.699
where: short stacking energy: -91.990
Base-Backbone interact. energy: 0.355
local terms energy: -116.389677
where:
bonds (distance) C4'-P energy: -21.377
bonds (distance) P-C4' energy: -27.522
flat angles C4'-P-C4' energy: -27.352
flat angles P-C4'-P energy: -17.866
tors. eta vs tors. theta energy: -22.272
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: 4
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -304.448367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.448367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.611785 (E_RNA)
where:
Base-Base interactions energy: -202.902
where: short stacking energy: -96.424
Base-Backbone interact. energy: 2.266
local terms energy: -106.975387
where:
bonds (distance) C4'-P energy: -25.707
bonds (distance) P-C4' energy: -25.894
flat angles C4'-P-C4' energy: -25.218
flat angles P-C4'-P energy: -8.437
tors. eta vs tors. theta energy: -21.720
Dist. restrs. and SS energy: 3.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -289.196294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.196294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.023386 (E_RNA)
where:
Base-Base interactions energy: -197.328
where: short stacking energy: -76.435
Base-Backbone interact. energy: -0.665
local terms energy: -94.030404
where:
bonds (distance) C4'-P energy: -19.553
bonds (distance) P-C4' energy: -30.257
flat angles C4'-P-C4' energy: -20.540
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: -12.571
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: 8, replica: 1
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -258.327570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.327570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.711703 (E_RNA)
where:
Base-Base interactions energy: -158.631
where: short stacking energy: -71.966
Base-Backbone interact. energy: -0.965
local terms energy: -102.114960
where:
bonds (distance) C4'-P energy: -24.911
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -24.840
flat angles P-C4'-P energy: -13.959
tors. eta vs tors. theta energy: -13.471
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: 1, replica: 7
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -417.216079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.216079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.883392 (E_RNA)
where:
Base-Base interactions energy: -286.990
where: short stacking energy: -127.834
Base-Backbone interact. energy: -0.632
local terms energy: -131.261890
where:
bonds (distance) C4'-P energy: -29.378
bonds (distance) P-C4' energy: -30.835
flat angles C4'-P-C4' energy: -21.270
flat angles P-C4'-P energy: -15.435
tors. eta vs tors. theta energy: -34.344
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: 60
Temperature: 0.964286
Total energy: -430.842990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.842990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.291292 (E_RNA)
where:
Base-Base interactions energy: -304.676
where: short stacking energy: -111.520
Base-Backbone interact. energy: -0.442
local terms energy: -126.173454
where:
bonds (distance) C4'-P energy: -23.781
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -25.554
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -28.256
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 60
Temperature: 1.028571
Total energy: -349.915565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.915565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.747853 (E_RNA)
where:
Base-Base interactions energy: -226.452
where: short stacking energy: -105.392
Base-Backbone interact. energy: -0.430
local terms energy: -125.865936
where:
bonds (distance) C4'-P energy: -24.601
bonds (distance) P-C4' energy: -26.286
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -28.782
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: 4, replica: 3
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -310.184217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.184217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.404742 (E_RNA)
where:
Base-Base interactions energy: -208.176
where: short stacking energy: -96.286
Base-Backbone interact. energy: -0.133
local terms energy: -103.095812
where:
bonds (distance) C4'-P energy: -23.124
bonds (distance) P-C4' energy: -25.192
flat angles C4'-P-C4' energy: -20.133
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -22.526
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 60
Temperature: 1.157143
Total energy: -317.587189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.587189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.603523 (E_RNA)
where:
Base-Base interactions energy: -199.339
where: short stacking energy: -81.040
Base-Backbone interact. energy: -0.890
local terms energy: -118.374559
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -27.120
flat angles C4'-P-C4' energy: -28.198
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -16.785
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -300.445927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.445927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.923356 (E_RNA)
where:
Base-Base interactions energy: -197.706
where: short stacking energy: -81.271
Base-Backbone interact. energy: -0.407
local terms energy: -103.810477
where:
bonds (distance) C4'-P energy: -24.092
bonds (distance) P-C4' energy: -22.214
flat angles C4'-P-C4' energy: -25.436
flat angles P-C4'-P energy: -13.710
tors. eta vs tors. theta energy: -18.358
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -291.753054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.753054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.316073 (E_RNA)
where:
Base-Base interactions energy: -202.040
where: short stacking energy: -87.747
Base-Backbone interact. energy: 1.016
local terms energy: -91.292405
where:
bonds (distance) C4'-P energy: -15.493
bonds (distance) P-C4' energy: -18.402
flat angles C4'-P-C4' energy: -22.721
flat angles P-C4'-P energy: -13.779
tors. eta vs tors. theta energy: -20.898
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: 8, replica: 1
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -261.923460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.923460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.822331 (E_RNA)
where:
Base-Base interactions energy: -175.366
where: short stacking energy: -75.570
Base-Backbone interact. energy: 1.014
local terms energy: -91.470247
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -23.357
flat angles C4'-P-C4' energy: -23.480
flat angles P-C4'-P energy: -13.963
tors. eta vs tors. theta energy: -6.608
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: 1, replica: 7
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -441.809317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.809317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.738928 (E_RNA)
where:
Base-Base interactions energy: -292.412
where: short stacking energy: -131.010
Base-Backbone interact. energy: -0.153
local terms energy: -151.173788
where:
bonds (distance) C4'-P energy: -28.608
bonds (distance) P-C4' energy: -33.609
flat angles C4'-P-C4' energy: -30.250
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -36.570
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: 2, replica: 2
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -418.372162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.372162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.658093 (E_RNA)
where:
Base-Base interactions energy: -287.657
where: short stacking energy: -111.831
Base-Backbone interact. energy: -0.727
local terms energy: -131.274283
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -25.934
flat angles C4'-P-C4' energy: -25.974
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -28.443
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: 3, replica: 5
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -334.328596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.328596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.951537 (E_RNA)
where:
Base-Base interactions energy: -219.116
where: short stacking energy: -94.439
Base-Backbone interact. energy: 0.361
local terms energy: -117.314401
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -28.197
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: -18.515
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -330.745895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.745895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.940471 (E_RNA)
where:
Base-Base interactions energy: -207.241
where: short stacking energy: -93.534
Base-Backbone interact. energy: -0.388
local terms energy: -124.311956
where:
bonds (distance) C4'-P energy: -27.680
bonds (distance) P-C4' energy: -30.647
flat angles C4'-P-C4' energy: -27.669
flat angles P-C4'-P energy: -18.186
tors. eta vs tors. theta energy: -20.131
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: 5, replica: 3
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -305.907612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.907612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.379897 (E_RNA)
where:
Base-Base interactions energy: -195.812
where: short stacking energy: -94.912
Base-Backbone interact. energy: -1.875
local terms energy: -109.730229
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -24.621
flat angles C4'-P-C4' energy: -22.028
flat angles P-C4'-P energy: -18.536
tors. eta vs tors. theta energy: -19.710
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -292.066368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.066368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.071933 (E_RNA)
where:
Base-Base interactions energy: -187.783
where: short stacking energy: -79.042
Base-Backbone interact. energy: 2.687
local terms energy: -111.392660
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -27.449
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -13.062
tors. eta vs tors. theta energy: -20.482
Dist. restrs. and SS energy: 4.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -295.811305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.811305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.635144 (E_RNA)
where:
Base-Base interactions energy: -196.214
where: short stacking energy: -81.411
Base-Backbone interact. energy: -0.069
local terms energy: -101.674466
where:
bonds (distance) C4'-P energy: -17.858
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -24.162
flat angles P-C4'-P energy: -14.653
tors. eta vs tors. theta energy: -21.283
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -267.345071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.345071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.950012 (E_RNA)
where:
Base-Base interactions energy: -176.763
where: short stacking energy: -73.723
Base-Backbone interact. energy: -0.540
local terms energy: -92.647151
where:
bonds (distance) C4'-P energy: -19.996
bonds (distance) P-C4' energy: -25.315
flat angles C4'-P-C4' energy: -26.237
flat angles P-C4'-P energy: -12.983
tors. eta vs tors. theta energy: -8.117
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: 1, replica: 2
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -440.203584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.203584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.147609 (E_RNA)
where:
Base-Base interactions energy: -318.419
where: short stacking energy: -127.080
Base-Backbone interact. energy: -0.433
local terms energy: -122.295522
where:
bonds (distance) C4'-P energy: -23.532
bonds (distance) P-C4' energy: -26.469
flat angles C4'-P-C4' energy: -32.115
flat angles P-C4'-P energy: -16.103
tors. eta vs tors. theta energy: -24.076
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -447.414301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.414301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.669885 (E_RNA)
where:
Base-Base interactions energy: -314.116
where: short stacking energy: -143.375
Base-Backbone interact. energy: -0.633
local terms energy: -132.921810
where:
bonds (distance) C4'-P energy: -25.151
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -20.388
flat angles P-C4'-P energy: -20.943
tors. eta vs tors. theta energy: -37.208
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -336.380369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.380369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.077892 (E_RNA)
where:
Base-Base interactions energy: -219.419
where: short stacking energy: -107.522
Base-Backbone interact. energy: -1.239
local terms energy: -116.419956
where:
bonds (distance) C4'-P energy: -24.055
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -25.440
flat angles P-C4'-P energy: -15.968
tors. eta vs tors. theta energy: -23.035
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: 4, replica: 5
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -323.128831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.128831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.722685 (E_RNA)
where:
Base-Base interactions energy: -211.286
where: short stacking energy: -102.917
Base-Backbone interact. energy: 0.019
local terms energy: -119.461249
where:
bonds (distance) C4'-P energy: -26.493
bonds (distance) P-C4' energy: -28.506
flat angles C4'-P-C4' energy: -25.943
flat angles P-C4'-P energy: -16.620
tors. eta vs tors. theta energy: -21.900
Dist. restrs. and SS energy: 7.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -329.789249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.789249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.856332 (E_RNA)
where:
Base-Base interactions energy: -206.565
where: short stacking energy: -96.735
Base-Backbone interact. energy: -0.678
local terms energy: -126.694283
where:
bonds (distance) C4'-P energy: -21.836
bonds (distance) P-C4' energy: -30.017
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -15.724
tors. eta vs tors. theta energy: -26.601
Dist. restrs. and SS energy: 4.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -287.905332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.905332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.214594 (E_RNA)
where:
Base-Base interactions energy: -193.919
where: short stacking energy: -88.158
Base-Backbone interact. energy: -1.006
local terms energy: -93.289410
where:
bonds (distance) C4'-P energy: -21.923
bonds (distance) P-C4' energy: -26.357
flat angles C4'-P-C4' energy: -22.456
flat angles P-C4'-P energy: -9.901
tors. eta vs tors. theta energy: -12.652
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -285.233019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.233019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.728505 (E_RNA)
where:
Base-Base interactions energy: -194.844
where: short stacking energy: -73.129
Base-Backbone interact. energy: -0.736
local terms energy: -90.148479
where:
bonds (distance) C4'-P energy: -22.563
bonds (distance) P-C4' energy: -23.769
flat angles C4'-P-C4' energy: -19.844
flat angles P-C4'-P energy: -10.669
tors. eta vs tors. theta energy: -13.303
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -273.598673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.598673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.994886 (E_RNA)
where:
Base-Base interactions energy: -179.428
where: short stacking energy: -73.861
Base-Backbone interact. energy: -0.612
local terms energy: -95.955101
where:
bonds (distance) C4'-P energy: -26.797
bonds (distance) P-C4' energy: -27.135
flat angles C4'-P-C4' energy: -20.402
flat angles P-C4'-P energy: -11.176
tors. eta vs tors. theta energy: -10.445
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: 1, replica: 2
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -420.036948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.036948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.611966 (E_RNA)
where:
Base-Base interactions energy: -292.245
where: short stacking energy: -116.872
Base-Backbone interact. energy: 0.561
local terms energy: -129.928367
where:
bonds (distance) C4'-P energy: -30.535
bonds (distance) P-C4' energy: -25.199
flat angles C4'-P-C4' energy: -29.400
flat angles P-C4'-P energy: -15.760
tors. eta vs tors. theta energy: -29.034
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -445.365558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.365558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.135480 (E_RNA)
where:
Base-Base interactions energy: -306.936
where: short stacking energy: -142.615
Base-Backbone interact. energy: -1.572
local terms energy: -137.627398
where:
bonds (distance) C4'-P energy: -29.454
bonds (distance) P-C4' energy: -26.861
flat angles C4'-P-C4' energy: -20.674
flat angles P-C4'-P energy: -19.986
tors. eta vs tors. theta energy: -40.652
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -319.868140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.868140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.503018 (E_RNA)
where:
Base-Base interactions energy: -204.774
where: short stacking energy: -92.241
Base-Backbone interact. energy: -0.907
local terms energy: -114.822755
where:
bonds (distance) C4'-P energy: -27.639
bonds (distance) P-C4' energy: -29.463
flat angles C4'-P-C4' energy: -27.684
flat angles P-C4'-P energy: -11.483
tors. eta vs tors. theta energy: -18.554
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -345.671470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.671470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.860198 (E_RNA)
where:
Base-Base interactions energy: -231.526
where: short stacking energy: -114.643
Base-Backbone interact. energy: -0.532
local terms energy: -114.802059
where:
bonds (distance) C4'-P energy: -15.041
bonds (distance) P-C4' energy: -29.595
flat angles C4'-P-C4' energy: -27.086
flat angles P-C4'-P energy: -16.114
tors. eta vs tors. theta energy: -26.966
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: 5, replica: 5
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -320.681383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.681383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.835030 (E_RNA)
where:
Base-Base interactions energy: -208.679
where: short stacking energy: -99.663
Base-Backbone interact. energy: -0.380
local terms energy: -112.776576
where:
bonds (distance) C4'-P energy: -24.549
bonds (distance) P-C4' energy: -17.528
flat angles C4'-P-C4' energy: -30.993
flat angles P-C4'-P energy: -14.886
tors. eta vs tors. theta energy: -24.821
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -295.412355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.412355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.923972 (E_RNA)
where:
Base-Base interactions energy: -189.373
where: short stacking energy: -86.050
Base-Backbone interact. energy: -1.033
local terms energy: -108.517716
where:
bonds (distance) C4'-P energy: -24.455
bonds (distance) P-C4' energy: -19.580
flat angles C4'-P-C4' energy: -30.611
flat angles P-C4'-P energy: -20.199
tors. eta vs tors. theta energy: -13.672
Dist. restrs. and SS energy: 3.512 (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: 1
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -297.501623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.501623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.211924 (E_RNA)
where:
Base-Base interactions energy: -192.053
where: short stacking energy: -79.751
Base-Backbone interact. energy: 0.287
local terms energy: -109.445648
where:
bonds (distance) C4'-P energy: -24.941
bonds (distance) P-C4' energy: -23.046
flat angles C4'-P-C4' energy: -25.705
flat angles P-C4'-P energy: -14.227
tors. eta vs tors. theta energy: -21.527
Dist. restrs. and SS energy: 3.710 (S_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: 63
Temperature: 1.350000
Total energy: -281.279104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.279104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.201180 (E_RNA)
where:
Base-Base interactions energy: -180.254
where: short stacking energy: -88.420
Base-Backbone interact. energy: -1.742
local terms energy: -100.205062
where:
bonds (distance) C4'-P energy: -20.274
bonds (distance) P-C4' energy: -19.789
flat angles C4'-P-C4' energy: -30.859
flat angles P-C4'-P energy: -11.036
tors. eta vs tors. theta energy: -18.247
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -419.142745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.142745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.470385 (E_RNA)
where:
Base-Base interactions energy: -286.278
where: short stacking energy: -115.204
Base-Backbone interact. energy: -0.398
local terms energy: -135.794555
where:
bonds (distance) C4'-P energy: -26.998
bonds (distance) P-C4' energy: -27.982
flat angles C4'-P-C4' energy: -24.825
flat angles P-C4'-P energy: -23.620
tors. eta vs tors. theta energy: -32.369
Dist. restrs. and SS energy: 3.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -423.781365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.781365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.305070 (E_RNA)
where:
Base-Base interactions energy: -294.684
where: short stacking energy: -119.921
Base-Backbone interact. energy: -0.306
local terms energy: -129.315019
where:
bonds (distance) C4'-P energy: -23.329
bonds (distance) P-C4' energy: -25.258
flat angles C4'-P-C4' energy: -25.702
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -34.342
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -342.863854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.863854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.524620 (E_RNA)
where:
Base-Base interactions energy: -223.523
where: short stacking energy: -107.756
Base-Backbone interact. energy: 0.427
local terms energy: -120.428633
where:
bonds (distance) C4'-P energy: -26.771
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -14.201
tors. eta vs tors. theta energy: -20.592
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -324.847137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.847137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.178299 (E_RNA)
where:
Base-Base interactions energy: -209.439
where: short stacking energy: -96.486
Base-Backbone interact. energy: 0.791
local terms energy: -118.530548
where:
bonds (distance) C4'-P energy: -24.787
bonds (distance) P-C4' energy: -29.114
flat angles C4'-P-C4' energy: -21.394
flat angles P-C4'-P energy: -19.337
tors. eta vs tors. theta energy: -23.899
Dist. restrs. and SS energy: 2.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -327.408062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.408062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.174640 (E_RNA)
where:
Base-Base interactions energy: -206.603
where: short stacking energy: -86.753
Base-Backbone interact. energy: -1.312
local terms energy: -123.259767
where:
bonds (distance) C4'-P energy: -26.556
bonds (distance) P-C4' energy: -33.511
flat angles C4'-P-C4' energy: -24.809
flat angles P-C4'-P energy: -17.525
tors. eta vs tors. theta energy: -20.858
Dist. restrs. and SS energy: 3.767 (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: 5
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -312.050432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.050432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.260351 (E_RNA)
where:
Base-Base interactions energy: -197.189
where: short stacking energy: -80.812
Base-Backbone interact. energy: -1.076
local terms energy: -115.995371
where:
bonds (distance) C4'-P energy: -22.627
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -28.088
flat angles P-C4'-P energy: -18.726
tors. eta vs tors. theta energy: -21.685
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: 7, replica: 1
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -301.896210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.896210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.809281 (E_RNA)
where:
Base-Base interactions energy: -191.073
where: short stacking energy: -78.705
Base-Backbone interact. energy: 1.066
local terms energy: -112.801746
where:
bonds (distance) C4'-P energy: -28.679
bonds (distance) P-C4' energy: -28.362
flat angles C4'-P-C4' energy: -20.681
flat angles P-C4'-P energy: -13.491
tors. eta vs tors. theta energy: -21.588
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: 8, replica: 6
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -267.372170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.372170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.899233 (E_RNA)
where:
Base-Base interactions energy: -170.154
where: short stacking energy: -68.179
Base-Backbone interact. energy: -1.351
local terms energy: -97.393936
where:
bonds (distance) C4'-P energy: -23.760
bonds (distance) P-C4' energy: -20.613
flat angles C4'-P-C4' energy: -26.616
flat angles P-C4'-P energy: -17.223
tors. eta vs tors. theta energy: -9.182
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: 1, replica: 2
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -412.104625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.104625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.935557 (E_RNA)
where:
Base-Base interactions energy: -282.750
where: short stacking energy: -105.070
Base-Backbone interact. energy: -1.072
local terms energy: -129.113100
where:
bonds (distance) C4'-P energy: -29.812
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -29.579
flat angles P-C4'-P energy: -17.444
tors. eta vs tors. theta energy: -27.114
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -420.341900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.341900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.698296 (E_RNA)
where:
Base-Base interactions energy: -294.559
where: short stacking energy: -128.502
Base-Backbone interact. energy: -0.679
local terms energy: -125.460130
where:
bonds (distance) C4'-P energy: -29.109
bonds (distance) P-C4' energy: -26.247
flat angles C4'-P-C4' energy: -26.119
flat angles P-C4'-P energy: -12.222
tors. eta vs tors. theta energy: -31.763
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -367.607832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.607832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.540185 (E_RNA)
where:
Base-Base interactions energy: -247.103
where: short stacking energy: -99.619
Base-Backbone interact. energy: -1.027
local terms energy: -120.410494
where:
bonds (distance) C4'-P energy: -27.966
bonds (distance) P-C4' energy: -25.896
flat angles C4'-P-C4' energy: -32.083
flat angles P-C4'-P energy: -16.685
tors. eta vs tors. theta energy: -17.780
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -320.380946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.380946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.745086 (E_RNA)
where:
Base-Base interactions energy: -205.478
where: short stacking energy: -90.965
Base-Backbone interact. energy: -0.449
local terms energy: -116.817329
where:
bonds (distance) C4'-P energy: -25.197
bonds (distance) P-C4' energy: -25.924
flat angles C4'-P-C4' energy: -25.039
flat angles P-C4'-P energy: -17.648
tors. eta vs tors. theta energy: -23.009
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: 5, replica: 4
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -293.219512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.219512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.668473 (E_RNA)
where:
Base-Base interactions energy: -190.571
where: short stacking energy: -72.719
Base-Backbone interact. energy: -0.693
local terms energy: -104.403592
where:
bonds (distance) C4'-P energy: -28.517
bonds (distance) P-C4' energy: -26.627
flat angles C4'-P-C4' energy: -24.260
flat angles P-C4'-P energy: -10.820
tors. eta vs tors. theta energy: -14.180
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: 6, replica: 1
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -303.609573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.609573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.005443 (E_RNA)
where:
Base-Base interactions energy: -200.118
where: short stacking energy: -84.241
Base-Backbone interact. energy: -1.355
local terms energy: -104.532895
where:
bonds (distance) C4'-P energy: -19.852
bonds (distance) P-C4' energy: -23.117
flat angles C4'-P-C4' energy: -22.057
flat angles P-C4'-P energy: -13.227
tors. eta vs tors. theta energy: -26.280
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: 7, replica: 5
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -274.852755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.852755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.872844 (E_RNA)
where:
Base-Base interactions energy: -179.631
where: short stacking energy: -68.258
Base-Backbone interact. energy: -0.363
local terms energy: -99.355104
where:
bonds (distance) C4'-P energy: -15.741
bonds (distance) P-C4' energy: -27.660
flat angles C4'-P-C4' energy: -22.426
flat angles P-C4'-P energy: -19.618
tors. eta vs tors. theta energy: -13.910
Dist. restrs. and SS energy: 4.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -263.797433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.797433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.901839 (E_RNA)
where:
Base-Base interactions energy: -177.290
where: short stacking energy: -67.203
Base-Backbone interact. energy: 0.672
local terms energy: -89.283855
where:
bonds (distance) C4'-P energy: -22.191
bonds (distance) P-C4' energy: -20.791
flat angles C4'-P-C4' energy: -22.541
flat angles P-C4'-P energy: -14.514
tors. eta vs tors. theta energy: -9.246
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: 1, replica: 2
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -423.953093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.953093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.706573 (E_RNA)
where:
Base-Base interactions energy: -301.714
where: short stacking energy: -109.331
Base-Backbone interact. energy: -0.363
local terms energy: -122.629764
where:
bonds (distance) C4'-P energy: -21.265
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -27.425
flat angles P-C4'-P energy: -16.684
tors. eta vs tors. theta energy: -27.886
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -420.311542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.311542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.218116 (E_RNA)
where:
Base-Base interactions energy: -295.246
where: short stacking energy: -131.269
Base-Backbone interact. energy: -0.685
local terms energy: -125.287047
where:
bonds (distance) C4'-P energy: -21.001
bonds (distance) P-C4' energy: -28.149
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -35.010
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -351.562438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.562438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.406526 (E_RNA)
where:
Base-Base interactions energy: -230.509
where: short stacking energy: -96.481
Base-Backbone interact. energy: 2.029
local terms energy: -124.926675
where:
bonds (distance) C4'-P energy: -26.911
bonds (distance) P-C4' energy: -30.549
flat angles C4'-P-C4' energy: -26.389
flat angles P-C4'-P energy: -20.067
tors. eta vs tors. theta energy: -21.011
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: 4, replica: 3
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -331.186095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.186095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.276094 (E_RNA)
where:
Base-Base interactions energy: -219.521
where: short stacking energy: -99.679
Base-Backbone interact. energy: 0.291
local terms energy: -117.046047
where:
bonds (distance) C4'-P energy: -26.964
bonds (distance) P-C4' energy: -27.996
flat angles C4'-P-C4' energy: -29.358
flat angles P-C4'-P energy: -13.319
tors. eta vs tors. theta energy: -19.409
Dist. restrs. and SS energy: 5.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -312.188147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.188147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.455694 (E_RNA)
where:
Base-Base interactions energy: -211.174
where: short stacking energy: -93.688
Base-Backbone interact. energy: 1.785
local terms energy: -104.066673
where:
bonds (distance) C4'-P energy: -22.924
bonds (distance) P-C4' energy: -22.495
flat angles C4'-P-C4' energy: -28.222
flat angles P-C4'-P energy: -15.089
tors. eta vs tors. theta energy: -15.336
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: 6, replica: 4
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -290.116910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.116910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.541565 (E_RNA)
where:
Base-Base interactions energy: -199.175
where: short stacking energy: -81.252
Base-Backbone interact. energy: 1.344
local terms energy: -96.710561
where:
bonds (distance) C4'-P energy: -20.553
bonds (distance) P-C4' energy: -26.873
flat angles C4'-P-C4' energy: -21.736
flat angles P-C4'-P energy: -12.349
tors. eta vs tors. theta energy: -15.198
Dist. restrs. and SS energy: 4.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -285.714299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.714299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.770316 (E_RNA)
where:
Base-Base interactions energy: -187.059
where: short stacking energy: -81.946
Base-Backbone interact. energy: 1.027
local terms energy: -104.948224
where:
bonds (distance) C4'-P energy: -21.533
bonds (distance) P-C4' energy: -30.143
flat angles C4'-P-C4' energy: -24.965
flat angles P-C4'-P energy: -16.725
tors. eta vs tors. theta energy: -11.582
Dist. restrs. and SS energy: 4.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -241.427034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.427034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.925614 (E_RNA)
where:
Base-Base interactions energy: -170.571
where: short stacking energy: -67.932
Base-Backbone interact. energy: -0.645
local terms energy: -70.709324
where:
bonds (distance) C4'-P energy: -16.068
bonds (distance) P-C4' energy: -14.816
flat angles C4'-P-C4' energy: -17.240
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -8.975
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -427.718761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.718761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.444150 (E_RNA)
where:
Base-Base interactions energy: -300.728
where: short stacking energy: -120.921
Base-Backbone interact. energy: -0.744
local terms energy: -127.971607
where:
bonds (distance) C4'-P energy: -24.050
bonds (distance) P-C4' energy: -23.864
flat angles C4'-P-C4' energy: -29.997
flat angles P-C4'-P energy: -13.293
tors. eta vs tors. theta energy: -36.768
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -419.489486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.489486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.764191 (E_RNA)
where:
Base-Base interactions energy: -282.298
where: short stacking energy: -122.668
Base-Backbone interact. energy: 0.096
local terms energy: -137.561802
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -31.710
flat angles C4'-P-C4' energy: -27.976
flat angles P-C4'-P energy: -19.972
tors. eta vs tors. theta energy: -32.049
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -361.708880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.708880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.100943 (E_RNA)
where:
Base-Base interactions energy: -241.483
where: short stacking energy: -101.407
Base-Backbone interact. energy: 1.802
local terms energy: -122.419626
where:
bonds (distance) C4'-P energy: -23.760
bonds (distance) P-C4' energy: -31.821
flat angles C4'-P-C4' energy: -26.618
flat angles P-C4'-P energy: -19.530
tors. eta vs tors. theta energy: -20.691
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -307.254422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.254422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.530845 (E_RNA)
where:
Base-Base interactions energy: -186.979
where: short stacking energy: -81.928
Base-Backbone interact. energy: -1.086
local terms energy: -120.465395
where:
bonds (distance) C4'-P energy: -27.918
bonds (distance) P-C4' energy: -27.530
flat angles C4'-P-C4' energy: -27.229
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -18.011
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -313.308354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.308354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.403193 (E_RNA)
where:
Base-Base interactions energy: -215.478
where: short stacking energy: -102.092
Base-Backbone interact. energy: 1.412
local terms energy: -102.337111
where:
bonds (distance) C4'-P energy: -26.182
bonds (distance) P-C4' energy: -21.643
flat angles C4'-P-C4' energy: -24.502
flat angles P-C4'-P energy: -12.523
tors. eta vs tors. theta energy: -17.487
Dist. restrs. and SS energy: 3.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -326.967710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.967710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.156135 (E_RNA)
where:
Base-Base interactions energy: -217.248
where: short stacking energy: -91.350
Base-Backbone interact. energy: -0.247
local terms energy: -110.022204
where:
bonds (distance) C4'-P energy: -24.754
bonds (distance) P-C4' energy: -23.298
flat angles C4'-P-C4' energy: -21.661
flat angles P-C4'-P energy: -17.311
tors. eta vs tors. theta energy: -22.998
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -267.756761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.756761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.892193 (E_RNA)
where:
Base-Base interactions energy: -169.407
where: short stacking energy: -64.873
Base-Backbone interact. energy: 2.003
local terms energy: -103.488019
where:
bonds (distance) C4'-P energy: -23.968
bonds (distance) P-C4' energy: -19.448
flat angles C4'-P-C4' energy: -26.482
flat angles P-C4'-P energy: -18.172
tors. eta vs tors. theta energy: -15.418
Dist. restrs. and SS energy: 3.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -269.878997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.878997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.557758 (E_RNA)
where:
Base-Base interactions energy: -175.297
where: short stacking energy: -65.002
Base-Backbone interact. energy: -0.574
local terms energy: -95.686515
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -32.778
flat angles C4'-P-C4' energy: -23.854
flat angles P-C4'-P energy: -15.220
tors. eta vs tors. theta energy: -6.118
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -431.196997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.196997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.586872 (E_RNA)
where:
Base-Base interactions energy: -292.356
where: short stacking energy: -126.492
Base-Backbone interact. energy: -0.267
local terms energy: -139.964146
where:
bonds (distance) C4'-P energy: -23.990
bonds (distance) P-C4' energy: -33.592
flat angles C4'-P-C4' energy: -25.361
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -35.648
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: 2
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -436.218312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.218312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.377679 (E_RNA)
where:
Base-Base interactions energy: -295.713
where: short stacking energy: -107.974
Base-Backbone interact. energy: -2.423
local terms energy: -139.241728
where:
bonds (distance) C4'-P energy: -27.217
bonds (distance) P-C4' energy: -23.907
flat angles C4'-P-C4' energy: -32.354
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -34.570
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: 3, replica: 8
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -351.662201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.662201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.521398 (E_RNA)
where:
Base-Base interactions energy: -229.504
where: short stacking energy: -86.542
Base-Backbone interact. energy: -0.865
local terms energy: -122.152099
where:
bonds (distance) C4'-P energy: -26.617
bonds (distance) P-C4' energy: -31.490
flat angles C4'-P-C4' energy: -24.440
flat angles P-C4'-P energy: -18.443
tors. eta vs tors. theta energy: -21.162
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -300.943381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.943381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.673762 (E_RNA)
where:
Base-Base interactions energy: -200.880
where: short stacking energy: -86.104
Base-Backbone interact. energy: 2.030
local terms energy: -104.823578
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -30.013
flat angles C4'-P-C4' energy: -24.545
flat angles P-C4'-P energy: -10.591
tors. eta vs tors. theta energy: -14.325
Dist. restrs. and SS energy: 2.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -312.478405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.478405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.208242 (E_RNA)
where:
Base-Base interactions energy: -207.033
where: short stacking energy: -91.814
Base-Backbone interact. energy: -1.114
local terms energy: -110.061370
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -30.124
flat angles C4'-P-C4' energy: -18.011
flat angles P-C4'-P energy: -17.727
tors. eta vs tors. theta energy: -18.772
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -298.161025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.161025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.329295 (E_RNA)
where:
Base-Base interactions energy: -200.301
where: short stacking energy: -89.289
Base-Backbone interact. energy: -0.329
local terms energy: -99.460327
where:
bonds (distance) C4'-P energy: -30.045
bonds (distance) P-C4' energy: -15.554
flat angles C4'-P-C4' energy: -23.080
flat angles P-C4'-P energy: -10.567
tors. eta vs tors. theta energy: -20.215
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -273.674675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.674675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.519638 (E_RNA)
where:
Base-Base interactions energy: -187.590
where: short stacking energy: -76.328
Base-Backbone interact. energy: -0.593
local terms energy: -87.336365
where:
bonds (distance) C4'-P energy: -20.254
bonds (distance) P-C4' energy: -20.805
flat angles C4'-P-C4' energy: -22.855
flat angles P-C4'-P energy: -7.443
tors. eta vs tors. theta energy: -15.979
Dist. restrs. and SS energy: 1.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -272.142259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.142259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.158960 (E_RNA)
where:
Base-Base interactions energy: -191.306
where: short stacking energy: -71.985
Base-Backbone interact. energy: -0.680
local terms energy: -82.173501
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -24.292
flat angles C4'-P-C4' energy: -19.598
flat angles P-C4'-P energy: -7.777
tors. eta vs tors. theta energy: -13.539
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -433.628468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.628468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.750676 (E_RNA)
where:
Base-Base interactions energy: -290.538
where: short stacking energy: -125.673
Base-Backbone interact. energy: -0.434
local terms energy: -143.777889
where:
bonds (distance) C4'-P energy: -28.672
bonds (distance) P-C4' energy: -33.889
flat angles C4'-P-C4' energy: -27.527
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -35.168
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -413.796366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.796366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.069098 (E_RNA)
where:
Base-Base interactions energy: -283.218
where: short stacking energy: -104.957
Base-Backbone interact. energy: -2.017
local terms energy: -128.834411
where:
bonds (distance) C4'-P energy: -28.581
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -24.182
flat angles P-C4'-P energy: -17.172
tors. eta vs tors. theta energy: -30.891
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -343.098321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.098321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.252490 (E_RNA)
where:
Base-Base interactions energy: -217.956
where: short stacking energy: -91.655
Base-Backbone interact. energy: -0.101
local terms energy: -126.194677
where:
bonds (distance) C4'-P energy: -28.683
bonds (distance) P-C4' energy: -28.864
flat angles C4'-P-C4' energy: -26.855
flat angles P-C4'-P energy: -17.566
tors. eta vs tors. theta energy: -24.226
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -301.258449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.258449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.219371 (E_RNA)
where:
Base-Base interactions energy: -197.568
where: short stacking energy: -90.945
Base-Backbone interact. energy: -0.077
local terms energy: -104.574669
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -22.710
flat angles C4'-P-C4' energy: -26.623
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: -15.996
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -283.042157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.042157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.860261 (E_RNA)
where:
Base-Base interactions energy: -195.445
where: short stacking energy: -88.114
Base-Backbone interact. energy: -0.434
local terms energy: -91.981126
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -27.585
flat angles C4'-P-C4' energy: -22.362
flat angles P-C4'-P energy: -12.544
tors. eta vs tors. theta energy: -12.482
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: 6, replica: 6
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -258.073423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.073423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.383622 (E_RNA)
where:
Base-Base interactions energy: -182.803
where: short stacking energy: -63.713
Base-Backbone interact. energy: -0.698
local terms energy: -76.882495
where:
bonds (distance) C4'-P energy: -13.176
bonds (distance) P-C4' energy: -19.836
flat angles C4'-P-C4' energy: -21.117
flat angles P-C4'-P energy: -17.462
tors. eta vs tors. theta energy: -5.292
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: 7, replica: 5
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -277.481657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.481657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.932950 (E_RNA)
where:
Base-Base interactions energy: -171.105
where: short stacking energy: -64.350
Base-Backbone interact. energy: -0.371
local terms energy: -107.921618
where:
bonds (distance) C4'-P energy: -24.750
bonds (distance) P-C4' energy: -23.828
flat angles C4'-P-C4' energy: -24.372
flat angles P-C4'-P energy: -16.073
tors. eta vs tors. theta energy: -18.900
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -280.371138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.371138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.349531 (E_RNA)
where:
Base-Base interactions energy: -194.083
where: short stacking energy: -86.324
Base-Backbone interact. energy: 3.856
local terms energy: -93.122371
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -28.591
flat angles C4'-P-C4' energy: -16.916
flat angles P-C4'-P energy: -3.300
tors. eta vs tors. theta energy: -17.778
Dist. restrs. and SS energy: 2.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -420.913020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.913020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.966554 (E_RNA)
where:
Base-Base interactions energy: -289.750
where: short stacking energy: -124.705
Base-Backbone interact. energy: 0.223
local terms energy: -132.439853
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -25.804
flat angles C4'-P-C4' energy: -27.886
flat angles P-C4'-P energy: -17.543
tors. eta vs tors. theta energy: -34.354
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: 2
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -406.134851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.134851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.448733 (E_RNA)
where:
Base-Base interactions energy: -289.867
where: short stacking energy: -113.484
Base-Backbone interact. energy: -0.877
local terms energy: -115.703921
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -25.396
flat angles P-C4'-P energy: -19.667
tors. eta vs tors. theta energy: -26.569
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -325.224549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.224549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.129388 (E_RNA)
where:
Base-Base interactions energy: -210.786
where: short stacking energy: -89.946
Base-Backbone interact. energy: -1.090
local terms energy: -115.253254
where:
bonds (distance) C4'-P energy: -30.355
bonds (distance) P-C4' energy: -28.119
flat angles C4'-P-C4' energy: -22.298
flat angles P-C4'-P energy: -16.748
tors. eta vs tors. theta energy: -17.733
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: 4, replica: 8
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -308.723773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.723773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.281774 (E_RNA)
where:
Base-Base interactions energy: -208.388
where: short stacking energy: -95.728
Base-Backbone interact. energy: 1.144
local terms energy: -103.037891
where:
bonds (distance) C4'-P energy: -22.055
bonds (distance) P-C4' energy: -21.226
flat angles C4'-P-C4' energy: -20.907
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -18.571
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -292.354620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.354620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.950351 (E_RNA)
where:
Base-Base interactions energy: -193.212
where: short stacking energy: -84.693
Base-Backbone interact. energy: -1.811
local terms energy: -102.928030
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -24.224
flat angles C4'-P-C4' energy: -23.980
flat angles P-C4'-P energy: -11.336
tors. eta vs tors. theta energy: -16.996
Dist. restrs. and SS energy: 5.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -307.955815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.955815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.842772 (E_RNA)
where:
Base-Base interactions energy: -205.652
where: short stacking energy: -94.939
Base-Backbone interact. energy: -1.608
local terms energy: -105.583348
where:
bonds (distance) C4'-P energy: -21.466
bonds (distance) P-C4' energy: -19.329
flat angles C4'-P-C4' energy: -26.192
flat angles P-C4'-P energy: -14.820
tors. eta vs tors. theta energy: -23.776
Dist. restrs. and SS energy: 4.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -313.902595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.902595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.862050 (E_RNA)
where:
Base-Base interactions energy: -213.849
where: short stacking energy: -88.646
Base-Backbone interact. energy: -0.358
local terms energy: -103.654984
where:
bonds (distance) C4'-P energy: -23.398
bonds (distance) P-C4' energy: -28.872
flat angles C4'-P-C4' energy: -23.953
flat angles P-C4'-P energy: -12.529
tors. eta vs tors. theta energy: -14.903
Dist. restrs. and SS energy: 3.959 (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: 70
Temperature: 1.350000
Total energy: -279.706289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.706289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.155272 (E_RNA)
where:
Base-Base interactions energy: -182.114
where: short stacking energy: -83.915
Base-Backbone interact. energy: 5.955
local terms energy: -107.662954
where:
bonds (distance) C4'-P energy: -27.793
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -26.217
flat angles P-C4'-P energy: -14.326
tors. eta vs tors. theta energy: -12.654
Dist. restrs. and SS energy: 3.449 (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: 7
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -438.073990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.073990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.358637 (E_RNA)
where:
Base-Base interactions energy: -290.671
where: short stacking energy: -135.367
Base-Backbone interact. energy: 0.202
local terms energy: -147.889140
where:
bonds (distance) C4'-P energy: -32.144
bonds (distance) P-C4' energy: -28.637
flat angles C4'-P-C4' energy: -31.871
flat angles P-C4'-P energy: -18.492
tors. eta vs tors. theta energy: -36.746
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -409.948672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.948672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.815835 (E_RNA)
where:
Base-Base interactions energy: -278.459
where: short stacking energy: -95.830
Base-Backbone interact. energy: 1.164
local terms energy: -134.520661
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -28.148
flat angles C4'-P-C4' energy: -26.452
flat angles P-C4'-P energy: -18.027
tors. eta vs tors. theta energy: -35.355
Dist. restrs. and SS energy: 1.867 (S_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: 71
Temperature: 1.028571
Total energy: -318.113784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.113784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.552386 (E_RNA)
where:
Base-Base interactions energy: -208.914
where: short stacking energy: -90.154
Base-Backbone interact. energy: -0.664
local terms energy: -110.974571
where:
bonds (distance) C4'-P energy: -23.319
bonds (distance) P-C4' energy: -24.250
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -15.909
tors. eta vs tors. theta energy: -17.629
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -315.467641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.467641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.406725 (E_RNA)
where:
Base-Base interactions energy: -203.932
where: short stacking energy: -81.802
Base-Backbone interact. energy: -1.284
local terms energy: -115.190765
where:
bonds (distance) C4'-P energy: -27.154
bonds (distance) P-C4' energy: -20.603
flat angles C4'-P-C4' energy: -23.718
flat angles P-C4'-P energy: -20.516
tors. eta vs tors. theta energy: -23.199
Dist. restrs. and SS energy: 4.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -297.554147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.554147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.812879 (E_RNA)
where:
Base-Base interactions energy: -201.358
where: short stacking energy: -90.745
Base-Backbone interact. energy: -1.842
local terms energy: -96.613408
where:
bonds (distance) C4'-P energy: -23.927
bonds (distance) P-C4' energy: -28.234
flat angles C4'-P-C4' energy: -14.059
flat angles P-C4'-P energy: -15.755
tors. eta vs tors. theta energy: -14.639
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -289.412164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.412164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.875226 (E_RNA)
where:
Base-Base interactions energy: -182.439
where: short stacking energy: -85.378
Base-Backbone interact. energy: 0.467
local terms energy: -110.902812
where:
bonds (distance) C4'-P energy: -30.709
bonds (distance) P-C4' energy: -25.441
flat angles C4'-P-C4' energy: -26.870
flat angles P-C4'-P energy: -9.974
tors. eta vs tors. theta energy: -17.910
Dist. restrs. and SS energy: 3.463 (S_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: 71
Temperature: 1.285714
Total energy: -293.951162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.951162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.794938 (E_RNA)
where:
Base-Base interactions energy: -201.637
where: short stacking energy: -77.708
Base-Backbone interact. energy: -0.402
local terms energy: -92.755666
where:
bonds (distance) C4'-P energy: -17.834
bonds (distance) P-C4' energy: -24.532
flat angles C4'-P-C4' energy: -21.504
flat angles P-C4'-P energy: -16.434
tors. eta vs tors. theta energy: -12.452
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -267.872386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.872386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.047713 (E_RNA)
where:
Base-Base interactions energy: -166.537
where: short stacking energy: -72.095
Base-Backbone interact. energy: -0.287
local terms energy: -105.271021
where:
bonds (distance) C4'-P energy: -20.030
bonds (distance) P-C4' energy: -28.167
flat angles C4'-P-C4' energy: -25.204
flat angles P-C4'-P energy: -16.055
tors. eta vs tors. theta energy: -15.815
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -438.714215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.714215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.554869 (E_RNA)
where:
Base-Base interactions energy: -308.094
where: short stacking energy: -117.085
Base-Backbone interact. energy: -0.554
local terms energy: -130.906263
where:
bonds (distance) C4'-P energy: -26.108
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -27.229
flat angles P-C4'-P energy: -22.260
tors. eta vs tors. theta energy: -27.599
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -426.584579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.584579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.831017 (E_RNA)
where:
Base-Base interactions energy: -299.953
where: short stacking energy: -123.527
Base-Backbone interact. energy: -1.195
local terms energy: -125.683277
where:
bonds (distance) C4'-P energy: -23.251
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -24.305
flat angles P-C4'-P energy: -20.058
tors. eta vs tors. theta energy: -31.928
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -322.473825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.473825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.384687 (E_RNA)
where:
Base-Base interactions energy: -204.637
where: short stacking energy: -101.372
Base-Backbone interact. energy: -0.348
local terms energy: -121.400370
where:
bonds (distance) C4'-P energy: -21.996
bonds (distance) P-C4' energy: -28.376
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -21.972
Dist. restrs. and SS energy: 3.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -345.472531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.472531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.632398 (E_RNA)
where:
Base-Base interactions energy: -223.789
where: short stacking energy: -100.923
Base-Backbone interact. energy: -1.627
local terms energy: -121.215682
where:
bonds (distance) C4'-P energy: -21.580
bonds (distance) P-C4' energy: -31.711
flat angles C4'-P-C4' energy: -25.455
flat angles P-C4'-P energy: -17.708
tors. eta vs tors. theta energy: -24.762
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: 5, replica: 6
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -315.652545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.652545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.897949 (E_RNA)
where:
Base-Base interactions energy: -203.386
where: short stacking energy: -90.847
Base-Backbone interact. energy: -0.201
local terms energy: -113.310958
where:
bonds (distance) C4'-P energy: -24.866
bonds (distance) P-C4' energy: -20.600
flat angles C4'-P-C4' energy: -28.673
flat angles P-C4'-P energy: -17.260
tors. eta vs tors. theta energy: -21.912
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: 72
Temperature: 1.221429
Total energy: -292.057662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.057662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.584809 (E_RNA)
where:
Base-Base interactions energy: -188.690
where: short stacking energy: -72.763
Base-Backbone interact. energy: 2.521
local terms energy: -107.415281
where:
bonds (distance) C4'-P energy: -21.638
bonds (distance) P-C4' energy: -29.859
flat angles C4'-P-C4' energy: -26.274
flat angles P-C4'-P energy: -16.732
tors. eta vs tors. theta energy: -12.911
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: 7, replica: 4
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -306.895586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.895586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.967146 (E_RNA)
where:
Base-Base interactions energy: -201.496
where: short stacking energy: -89.437
Base-Backbone interact. energy: -0.555
local terms energy: -107.916427
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -26.562
flat angles C4'-P-C4' energy: -18.075
flat angles P-C4'-P energy: -14.509
tors. eta vs tors. theta energy: -27.276
Dist. restrs. and SS energy: 3.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -273.434113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.434113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.316707 (E_RNA)
where:
Base-Base interactions energy: -202.412
where: short stacking energy: -89.537
Base-Backbone interact. energy: 5.293
local terms energy: -88.197817
where:
bonds (distance) C4'-P energy: -9.962
bonds (distance) P-C4' energy: -23.493
flat angles C4'-P-C4' energy: -20.323
flat angles P-C4'-P energy: -15.923
tors. eta vs tors. theta energy: -18.496
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: 2
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -433.545304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.545304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.117257 (E_RNA)
where:
Base-Base interactions energy: -306.136
where: short stacking energy: -116.388
Base-Backbone interact. energy: -0.956
local terms energy: -127.025507
where:
bonds (distance) C4'-P energy: -25.997
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -28.810
flat angles P-C4'-P energy: -18.252
tors. eta vs tors. theta energy: -27.834
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -421.124573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.124573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.372442 (E_RNA)
where:
Base-Base interactions energy: -279.690
where: short stacking energy: -124.662
Base-Backbone interact. energy: 0.647
local terms energy: -142.329269
where:
bonds (distance) C4'-P energy: -28.199
bonds (distance) P-C4' energy: -32.042
flat angles C4'-P-C4' energy: -31.562
flat angles P-C4'-P energy: -12.201
tors. eta vs tors. theta energy: -38.325
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -331.566525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.566525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.391640 (E_RNA)
where:
Base-Base interactions energy: -223.347
where: short stacking energy: -104.519
Base-Backbone interact. energy: -0.491
local terms energy: -108.553198
where:
bonds (distance) C4'-P energy: -19.529
bonds (distance) P-C4' energy: -25.360
flat angles C4'-P-C4' energy: -26.787
flat angles P-C4'-P energy: -10.987
tors. eta vs tors. theta energy: -25.889
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: 4, replica: 1
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -323.883339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.883339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.452594 (E_RNA)
where:
Base-Base interactions energy: -212.799
where: short stacking energy: -102.476
Base-Backbone interact. energy: -0.215
local terms energy: -113.438958
where:
bonds (distance) C4'-P energy: -24.023
bonds (distance) P-C4' energy: -22.349
flat angles C4'-P-C4' energy: -25.128
flat angles P-C4'-P energy: -15.158
tors. eta vs tors. theta energy: -26.780
Dist. restrs. and SS energy: 2.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -296.551639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.551639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.099774 (E_RNA)
where:
Base-Base interactions energy: -190.737
where: short stacking energy: -76.986
Base-Backbone interact. energy: -2.900
local terms energy: -106.462445
where:
bonds (distance) C4'-P energy: -21.408
bonds (distance) P-C4' energy: -28.242
flat angles C4'-P-C4' energy: -25.765
flat angles P-C4'-P energy: -15.650
tors. eta vs tors. theta energy: -15.398
Dist. restrs. and SS energy: 3.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -311.247534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.247534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.523082 (E_RNA)
where:
Base-Base interactions energy: -201.356
where: short stacking energy: -91.985
Base-Backbone interact. energy: 0.003
local terms energy: -112.170161
where:
bonds (distance) C4'-P energy: -20.885
bonds (distance) P-C4' energy: -26.429
flat angles C4'-P-C4' energy: -28.052
flat angles P-C4'-P energy: -11.033
tors. eta vs tors. theta energy: -25.770
Dist. restrs. and SS energy: 2.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -278.553423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.553423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.615743 (E_RNA)
where:
Base-Base interactions energy: -197.162
where: short stacking energy: -77.439
Base-Backbone interact. energy: -0.654
local terms energy: -81.799668
where:
bonds (distance) C4'-P energy: -9.594
bonds (distance) P-C4' energy: -25.844
flat angles C4'-P-C4' energy: -21.146
flat angles P-C4'-P energy: -12.532
tors. eta vs tors. theta energy: -12.684
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: 8, replica: 5
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -285.785631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.785631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.606557 (E_RNA)
where:
Base-Base interactions energy: -183.771
where: short stacking energy: -76.178
Base-Backbone interact. energy: -0.749
local terms energy: -105.087406
where:
bonds (distance) C4'-P energy: -23.319
bonds (distance) P-C4' energy: -25.622
flat angles C4'-P-C4' energy: -26.377
flat angles P-C4'-P energy: -17.024
tors. eta vs tors. theta energy: -12.746
Dist. restrs. and SS energy: 3.821 (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: 7
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -426.864234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.864234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.923975 (E_RNA)
where:
Base-Base interactions energy: -281.830
where: short stacking energy: -115.807
Base-Backbone interact. energy: -1.351
local terms energy: -143.743334
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -32.326
flat angles C4'-P-C4' energy: -31.788
flat angles P-C4'-P energy: -16.205
tors. eta vs tors. theta energy: -33.305
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -429.018881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.018881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.110295 (E_RNA)
where:
Base-Base interactions energy: -294.196
where: short stacking energy: -112.969
Base-Backbone interact. energy: -0.949
local terms energy: -136.964862
where:
bonds (distance) C4'-P energy: -28.625
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -29.342
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -31.284
Dist. restrs. and SS energy: 3.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -334.499177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.499177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.083355 (E_RNA)
where:
Base-Base interactions energy: -215.381
where: short stacking energy: -97.325
Base-Backbone interact. energy: -0.762
local terms energy: -120.940355
where:
bonds (distance) C4'-P energy: -25.980
bonds (distance) P-C4' energy: -30.197
flat angles C4'-P-C4' energy: -28.696
flat angles P-C4'-P energy: -14.284
tors. eta vs tors. theta energy: -21.784
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: 4, replica: 3
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -319.776801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.776801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.393096 (E_RNA)
where:
Base-Base interactions energy: -212.413
where: short stacking energy: -93.063
Base-Backbone interact. energy: -0.859
local terms energy: -109.121470
where:
bonds (distance) C4'-P energy: -23.442
bonds (distance) P-C4' energy: -27.633
flat angles C4'-P-C4' energy: -23.552
flat angles P-C4'-P energy: -18.809
tors. eta vs tors. theta energy: -15.684
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -293.437158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.437158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.251762 (E_RNA)
where:
Base-Base interactions energy: -189.482
where: short stacking energy: -87.671
Base-Backbone interact. energy: -0.798
local terms energy: -106.972157
where:
bonds (distance) C4'-P energy: -22.657
bonds (distance) P-C4' energy: -24.821
flat angles C4'-P-C4' energy: -24.477
flat angles P-C4'-P energy: -18.405
tors. eta vs tors. theta energy: -16.612
Dist. restrs. and SS energy: 3.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -275.904112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.904112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.113886 (E_RNA)
where:
Base-Base interactions energy: -183.082
where: short stacking energy: -81.777
Base-Backbone interact. energy: -0.364
local terms energy: -96.298521
where:
bonds (distance) C4'-P energy: -20.059
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -16.808
flat angles P-C4'-P energy: -13.233
tors. eta vs tors. theta energy: -20.874
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -273.693439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.693439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.333088 (E_RNA)
where:
Base-Base interactions energy: -176.955
where: short stacking energy: -69.431
Base-Backbone interact. energy: 0.102
local terms energy: -98.480419
where:
bonds (distance) C4'-P energy: -27.247
bonds (distance) P-C4' energy: -21.785
flat angles C4'-P-C4' energy: -24.524
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -8.371
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: 8, replica: 8
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -283.224952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.224952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.758912 (E_RNA)
where:
Base-Base interactions energy: -181.124
where: short stacking energy: -73.266
Base-Backbone interact. energy: -1.646
local terms energy: -104.988456
where:
bonds (distance) C4'-P energy: -25.007
bonds (distance) P-C4' energy: -27.300
flat angles C4'-P-C4' energy: -22.042
flat angles P-C4'-P energy: -15.942
tors. eta vs tors. theta energy: -14.698
Dist. restrs. and SS energy: 4.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -444.996772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.996772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.144275 (E_RNA)
where:
Base-Base interactions energy: -301.331
where: short stacking energy: -133.828
Base-Backbone interact. energy: -0.285
local terms energy: -144.078005
where:
bonds (distance) C4'-P energy: -27.750
bonds (distance) P-C4' energy: -32.732
flat angles C4'-P-C4' energy: -28.934
flat angles P-C4'-P energy: -16.331
tors. eta vs tors. theta energy: -38.331
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -424.737543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.737543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.520619 (E_RNA)
where:
Base-Base interactions energy: -293.798
where: short stacking energy: -107.485
Base-Backbone interact. energy: -1.151
local terms energy: -132.571984
where:
bonds (distance) C4'-P energy: -28.040
bonds (distance) P-C4' energy: -32.001
flat angles C4'-P-C4' energy: -29.248
flat angles P-C4'-P energy: -16.472
tors. eta vs tors. theta energy: -26.810
Dist. restrs. and SS energy: 2.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -322.156634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.156634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.697874 (E_RNA)
where:
Base-Base interactions energy: -205.365
where: short stacking energy: -92.091
Base-Backbone interact. energy: -0.807
local terms energy: -118.526409
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -27.715
flat angles C4'-P-C4' energy: -24.734
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -20.512
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: 4, replica: 3
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -309.665505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.665505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.186833 (E_RNA)
where:
Base-Base interactions energy: -198.229
where: short stacking energy: -82.686
Base-Backbone interact. energy: -1.133
local terms energy: -112.825075
where:
bonds (distance) C4'-P energy: -29.091
bonds (distance) P-C4' energy: -25.132
flat angles C4'-P-C4' energy: -27.116
flat angles P-C4'-P energy: -12.775
tors. eta vs tors. theta energy: -18.711
Dist. restrs. and SS energy: 2.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -333.126508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.126508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.682583 (E_RNA)
where:
Base-Base interactions energy: -225.791
where: short stacking energy: -93.173
Base-Backbone interact. energy: 0.527
local terms energy: -109.418559
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -26.620
flat angles C4'-P-C4' energy: -27.836
flat angles P-C4'-P energy: -14.124
tors. eta vs tors. theta energy: -21.388
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: 6, replica: 5
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -283.557206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.557206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.005784 (E_RNA)
where:
Base-Base interactions energy: -182.907
where: short stacking energy: -75.549
Base-Backbone interact. energy: -0.291
local terms energy: -100.808465
where:
bonds (distance) C4'-P energy: -26.981
bonds (distance) P-C4' energy: -25.191
flat angles C4'-P-C4' energy: -17.766
flat angles P-C4'-P energy: -17.752
tors. eta vs tors. theta energy: -13.118
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -284.562445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.562445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.630403 (E_RNA)
where:
Base-Base interactions energy: -191.407
where: short stacking energy: -87.008
Base-Backbone interact. energy: -0.421
local terms energy: -97.704162
where:
bonds (distance) C4'-P energy: -20.008
bonds (distance) P-C4' energy: -25.652
flat angles C4'-P-C4' energy: -17.368
flat angles P-C4'-P energy: -9.656
tors. eta vs tors. theta energy: -25.021
Dist. restrs. and SS energy: 4.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -271.308857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.308857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.645423 (E_RNA)
where:
Base-Base interactions energy: -176.443
where: short stacking energy: -72.898
Base-Backbone interact. energy: -0.928
local terms energy: -95.274678
where:
bonds (distance) C4'-P energy: -22.413
bonds (distance) P-C4' energy: -22.422
flat angles C4'-P-C4' energy: -23.904
flat angles P-C4'-P energy: -17.082
tors. eta vs tors. theta energy: -9.454
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: 1, replica: 2
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -440.617823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.617823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.441441 (E_RNA)
where:
Base-Base interactions energy: -307.292
where: short stacking energy: -112.860
Base-Backbone interact. energy: 0.126
local terms energy: -137.275137
where:
bonds (distance) C4'-P energy: -26.861
bonds (distance) P-C4' energy: -30.175
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -27.544
Dist. restrs. and SS energy: 3.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -425.743386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.743386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.077619 (E_RNA)
where:
Base-Base interactions energy: -286.864
where: short stacking energy: -133.504
Base-Backbone interact. energy: -0.486
local terms energy: -139.536917
where:
bonds (distance) C4'-P energy: -26.594
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -29.606
flat angles P-C4'-P energy: -16.224
tors. eta vs tors. theta energy: -37.808
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -341.974303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.974303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.250670 (E_RNA)
where:
Base-Base interactions energy: -220.637
where: short stacking energy: -97.475
Base-Backbone interact. energy: -1.011
local terms energy: -123.602900
where:
bonds (distance) C4'-P energy: -26.297
bonds (distance) P-C4' energy: -27.429
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -18.257
tors. eta vs tors. theta energy: -21.790
Dist. restrs. and SS energy: 3.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -315.232802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.232802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.742982 (E_RNA)
where:
Base-Base interactions energy: -206.151
where: short stacking energy: -76.817
Base-Backbone interact. energy: -1.022
local terms energy: -108.569627
where:
bonds (distance) C4'-P energy: -21.251
bonds (distance) P-C4' energy: -28.316
flat angles C4'-P-C4' energy: -23.909
flat angles P-C4'-P energy: -18.450
tors. eta vs tors. theta energy: -16.643
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: 76
Temperature: 1.157143
Total energy: -340.981292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.981292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.956052 (E_RNA)
where:
Base-Base interactions energy: -225.416
where: short stacking energy: -102.386
Base-Backbone interact. energy: -1.361
local terms energy: -118.178948
where:
bonds (distance) C4'-P energy: -23.809
bonds (distance) P-C4' energy: -27.242
flat angles C4'-P-C4' energy: -26.287
flat angles P-C4'-P energy: -16.348
tors. eta vs tors. theta energy: -24.492
Dist. restrs. and SS energy: 3.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -293.488131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.488131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.949459 (E_RNA)
where:
Base-Base interactions energy: -181.401
where: short stacking energy: -75.652
Base-Backbone interact. energy: -1.431
local terms energy: -114.641198
where:
bonds (distance) C4'-P energy: -21.845
bonds (distance) P-C4' energy: -33.561
flat angles C4'-P-C4' energy: -25.827
flat angles P-C4'-P energy: -14.949
tors. eta vs tors. theta energy: -18.459
Dist. restrs. and SS energy: 3.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -285.172140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.172140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.031076 (E_RNA)
where:
Base-Base interactions energy: -185.276
where: short stacking energy: -80.870
Base-Backbone interact. energy: -0.099
local terms energy: -101.656028
where:
bonds (distance) C4'-P energy: -18.552
bonds (distance) P-C4' energy: -21.486
flat angles C4'-P-C4' energy: -27.722
flat angles P-C4'-P energy: -20.943
tors. eta vs tors. theta energy: -12.954
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: 76
Temperature: 1.350000
Total energy: -278.095521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.095521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.513688 (E_RNA)
where:
Base-Base interactions energy: -185.522
where: short stacking energy: -78.834
Base-Backbone interact. energy: -0.424
local terms energy: -93.567983
where:
bonds (distance) C4'-P energy: -19.558
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -26.340
flat angles P-C4'-P energy: -12.309
tors. eta vs tors. theta energy: -8.982
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -436.004396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.004396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.279854 (E_RNA)
where:
Base-Base interactions energy: -308.114
where: short stacking energy: -118.362
Base-Backbone interact. energy: -0.917
local terms energy: -131.248306
where:
bonds (distance) C4'-P energy: -27.684
bonds (distance) P-C4' energy: -28.126
flat angles C4'-P-C4' energy: -27.872
flat angles P-C4'-P energy: -19.296
tors. eta vs tors. theta energy: -28.270
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: 2, replica: 7
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -428.370707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.370707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.036729 (E_RNA)
where:
Base-Base interactions energy: -286.518
where: short stacking energy: -129.686
Base-Backbone interact. energy: -0.710
local terms energy: -142.788735
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -19.454
tors. eta vs tors. theta energy: -37.470
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -332.884436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.884436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.810582 (E_RNA)
where:
Base-Base interactions energy: -212.383
where: short stacking energy: -95.310
Base-Backbone interact. energy: -2.243
local terms energy: -121.184646
where:
bonds (distance) C4'-P energy: -24.699
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -26.652
flat angles P-C4'-P energy: -14.671
tors. eta vs tors. theta energy: -27.485
Dist. restrs. and SS energy: 2.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -346.340079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.340079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.825617 (E_RNA)
where:
Base-Base interactions energy: -227.811
where: short stacking energy: -101.545
Base-Backbone interact. energy: -1.693
local terms energy: -121.321628
where:
bonds (distance) C4'-P energy: -23.954
bonds (distance) P-C4' energy: -25.667
flat angles C4'-P-C4' energy: -26.111
flat angles P-C4'-P energy: -19.853
tors. eta vs tors. theta energy: -25.737
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: 5, replica: 3
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -317.223391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.223391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.933074 (E_RNA)
where:
Base-Base interactions energy: -212.100
where: short stacking energy: -83.269
Base-Backbone interact. energy: -0.256
local terms energy: -108.576993
where:
bonds (distance) C4'-P energy: -16.928
bonds (distance) P-C4' energy: -30.794
flat angles C4'-P-C4' energy: -23.799
flat angles P-C4'-P energy: -16.263
tors. eta vs tors. theta energy: -20.793
Dist. restrs. and SS energy: 3.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -290.352136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.352136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.096867 (E_RNA)
where:
Base-Base interactions energy: -197.533
where: short stacking energy: -77.831
Base-Backbone interact. energy: -1.433
local terms energy: -96.131203
where:
bonds (distance) C4'-P energy: -20.611
bonds (distance) P-C4' energy: -23.449
flat angles C4'-P-C4' energy: -21.774
flat angles P-C4'-P energy: -14.060
tors. eta vs tors. theta energy: -16.237
Dist. restrs. and SS energy: 4.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -287.153420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.153420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.986750 (E_RNA)
where:
Base-Base interactions energy: -198.015
where: short stacking energy: -75.372
Base-Backbone interact. energy: -0.600
local terms energy: -94.371678
where:
bonds (distance) C4'-P energy: -21.402
bonds (distance) P-C4' energy: -22.031
flat angles C4'-P-C4' energy: -20.464
flat angles P-C4'-P energy: -17.016
tors. eta vs tors. theta energy: -13.459
Dist. restrs. and SS energy: 5.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -250.042492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.042492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.075382 (E_RNA)
where:
Base-Base interactions energy: -155.741
where: short stacking energy: -59.899
Base-Backbone interact. energy: -0.596
local terms energy: -98.738446
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -25.181
flat angles C4'-P-C4' energy: -25.935
flat angles P-C4'-P energy: -11.803
tors. eta vs tors. theta energy: -9.360
Dist. restrs. and SS energy: 5.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -416.899847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.899847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.418904 (E_RNA)
where:
Base-Base interactions energy: -297.186
where: short stacking energy: -135.961
Base-Backbone interact. energy: -0.334
local terms energy: -120.272989
where:
bonds (distance) C4'-P energy: -23.671
bonds (distance) P-C4' energy: -21.662
flat angles C4'-P-C4' energy: -27.151
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -29.290
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -419.232524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.232524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.461557 (E_RNA)
where:
Base-Base interactions energy: -300.596
where: short stacking energy: -117.931
Base-Backbone interact. energy: -0.720
local terms energy: -120.145256
where:
bonds (distance) C4'-P energy: -18.131
bonds (distance) P-C4' energy: -25.630
flat angles C4'-P-C4' energy: -33.417
flat angles P-C4'-P energy: -17.535
tors. eta vs tors. theta energy: -25.432
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: 3, replica: 4
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -374.962159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.962159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.710630 (E_RNA)
where:
Base-Base interactions energy: -242.956
where: short stacking energy: -111.174
Base-Backbone interact. energy: -1.164
local terms energy: -131.590552
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -26.867
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -29.092
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -330.763860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.763860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.568960 (E_RNA)
where:
Base-Base interactions energy: -212.587
where: short stacking energy: -96.640
Base-Backbone interact. energy: -1.920
local terms energy: -119.061896
where:
bonds (distance) C4'-P energy: -25.265
bonds (distance) P-C4' energy: -20.930
flat angles C4'-P-C4' energy: -22.863
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -28.161
Dist. restrs. and SS energy: 2.805 (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: 78
Temperature: 1.157143
Total energy: -318.139452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.139452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.615649 (E_RNA)
where:
Base-Base interactions energy: -214.816
where: short stacking energy: -94.853
Base-Backbone interact. energy: -0.539
local terms energy: -107.260910
where:
bonds (distance) C4'-P energy: -23.084
bonds (distance) P-C4' energy: -24.439
flat angles C4'-P-C4' energy: -22.613
flat angles P-C4'-P energy: -17.108
tors. eta vs tors. theta energy: -20.017
Dist. restrs. and SS energy: 4.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -304.182665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.182665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.007143 (E_RNA)
where:
Base-Base interactions energy: -210.373
where: short stacking energy: -78.434
Base-Backbone interact. energy: -0.256
local terms energy: -96.378569
where:
bonds (distance) C4'-P energy: -21.366
bonds (distance) P-C4' energy: -21.425
flat angles C4'-P-C4' energy: -28.983
flat angles P-C4'-P energy: -6.360
tors. eta vs tors. theta energy: -18.244
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -275.901621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.901621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.054651 (E_RNA)
where:
Base-Base interactions energy: -184.845
where: short stacking energy: -90.734
Base-Backbone interact. energy: -0.478
local terms energy: -91.732030
where:
bonds (distance) C4'-P energy: -14.093
bonds (distance) P-C4' energy: -16.556
flat angles C4'-P-C4' energy: -28.637
flat angles P-C4'-P energy: -16.950
tors. eta vs tors. theta energy: -15.495
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -246.037449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.037449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.288896 (E_RNA)
where:
Base-Base interactions energy: -156.487
where: short stacking energy: -64.451
Base-Backbone interact. energy: 1.059
local terms energy: -94.861128
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -25.226
flat angles P-C4'-P energy: -10.212
tors. eta vs tors. theta energy: -10.596
Dist. restrs. and SS energy: 4.251 (S_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: 79
Temperature: 0.900000
Total energy: -418.571589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.571589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.679210 (E_RNA)
where:
Base-Base interactions energy: -284.663
where: short stacking energy: -126.764
Base-Backbone interact. energy: -1.206
local terms energy: -133.784255
where:
bonds (distance) C4'-P energy: -25.616
bonds (distance) P-C4' energy: -30.046
flat angles C4'-P-C4' energy: -28.743
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -30.390
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -416.200938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.200938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.830598 (E_RNA)
where:
Base-Base interactions energy: -289.999
where: short stacking energy: -115.360
Base-Backbone interact. energy: -1.061
local terms energy: -125.770474
where:
bonds (distance) C4'-P energy: -31.378
bonds (distance) P-C4' energy: -24.331
flat angles C4'-P-C4' energy: -24.374
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -28.201
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -343.921785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.921785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.318140 (E_RNA)
where:
Base-Base interactions energy: -221.341
where: short stacking energy: -104.138
Base-Backbone interact. energy: 0.816
local terms energy: -124.792420
where:
bonds (distance) C4'-P energy: -27.690
bonds (distance) P-C4' energy: -30.017
flat angles C4'-P-C4' energy: -23.302
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -25.524
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -317.503319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.503319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.382919 (E_RNA)
where:
Base-Base interactions energy: -200.732
where: short stacking energy: -90.178
Base-Backbone interact. energy: -0.641
local terms energy: -118.009514
where:
bonds (distance) C4'-P energy: -31.905
bonds (distance) P-C4' energy: -25.778
flat angles C4'-P-C4' energy: -25.586
flat angles P-C4'-P energy: -12.461
tors. eta vs tors. theta energy: -22.280
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: 5, replica: 3
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -313.657944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.657944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.381683 (E_RNA)
where:
Base-Base interactions energy: -217.550
where: short stacking energy: -84.061
Base-Backbone interact. energy: -0.929
local terms energy: -98.124399
where:
bonds (distance) C4'-P energy: -24.530
bonds (distance) P-C4' energy: -25.765
flat angles C4'-P-C4' energy: -19.446
flat angles P-C4'-P energy: -9.790
tors. eta vs tors. theta energy: -18.594
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -300.155473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.155473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.182301 (E_RNA)
where:
Base-Base interactions energy: -196.163
where: short stacking energy: -86.493
Base-Backbone interact. energy: 0.045
local terms energy: -108.065025
where:
bonds (distance) C4'-P energy: -18.131
bonds (distance) P-C4' energy: -28.712
flat angles C4'-P-C4' energy: -23.364
flat angles P-C4'-P energy: -15.668
tors. eta vs tors. theta energy: -22.190
Dist. restrs. and SS energy: 4.027 (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: 5
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -293.872425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.872425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.630234 (E_RNA)
where:
Base-Base interactions energy: -192.958
where: short stacking energy: -87.514
Base-Backbone interact. energy: -0.274
local terms energy: -103.398115
where:
bonds (distance) C4'-P energy: -24.509
bonds (distance) P-C4' energy: -22.153
flat angles C4'-P-C4' energy: -25.347
flat angles P-C4'-P energy: -12.944
tors. eta vs tors. theta energy: -18.445
Dist. restrs. and SS energy: 2.758 (S_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: 79
Temperature: 1.350000
Total energy: -258.862087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.862087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.380996 (E_RNA)
where:
Base-Base interactions energy: -167.457
where: short stacking energy: -64.998
Base-Backbone interact. energy: -0.219
local terms energy: -93.704318
where:
bonds (distance) C4'-P energy: -20.059
bonds (distance) P-C4' energy: -24.730
flat angles C4'-P-C4' energy: -25.476
flat angles P-C4'-P energy: -14.721
tors. eta vs tors. theta energy: -8.719
Dist. restrs. and SS energy: 2.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -422.720738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.720738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.640259 (E_RNA)
where:
Base-Base interactions energy: -300.742
where: short stacking energy: -112.235
Base-Backbone interact. energy: -0.691
local terms energy: -122.207142
where:
bonds (distance) C4'-P energy: -25.180
bonds (distance) P-C4' energy: -27.865
flat angles C4'-P-C4' energy: -24.216
flat angles P-C4'-P energy: -18.486
tors. eta vs tors. theta energy: -26.460
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: 2, replica: 7
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -413.331067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.331067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.759907 (E_RNA)
where:
Base-Base interactions energy: -281.671
where: short stacking energy: -112.836
Base-Backbone interact. energy: -0.035
local terms energy: -132.567655
where:
bonds (distance) C4'-P energy: -24.779
bonds (distance) P-C4' energy: -32.031
flat angles C4'-P-C4' energy: -29.842
flat angles P-C4'-P energy: -16.070
tors. eta vs tors. theta energy: -29.846
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -321.103816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.103816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.042171 (E_RNA)
where:
Base-Base interactions energy: -200.632
where: short stacking energy: -97.080
Base-Backbone interact. energy: -0.654
local terms energy: -120.756063
where:
bonds (distance) C4'-P energy: -27.217
bonds (distance) P-C4' energy: -28.130
flat angles C4'-P-C4' energy: -27.315
flat angles P-C4'-P energy: -18.654
tors. eta vs tors. theta energy: -19.440
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -345.856198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.856198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.992073 (E_RNA)
where:
Base-Base interactions energy: -233.854
where: short stacking energy: -103.465
Base-Backbone interact. energy: -1.914
local terms energy: -115.224515
where:
bonds (distance) C4'-P energy: -25.549
bonds (distance) P-C4' energy: -21.241
flat angles C4'-P-C4' energy: -26.807
flat angles P-C4'-P energy: -17.995
tors. eta vs tors. theta energy: -23.632
Dist. restrs. and SS energy: 5.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -309.825350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.825350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.572754 (E_RNA)
where:
Base-Base interactions energy: -203.269
where: short stacking energy: -82.757
Base-Backbone interact. energy: -0.401
local terms energy: -106.903377
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -22.149
flat angles C4'-P-C4' energy: -29.186
flat angles P-C4'-P energy: -12.240
tors. eta vs tors. theta energy: -19.159
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: 6, replica: 3
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -293.589870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.589870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.467917 (E_RNA)
where:
Base-Base interactions energy: -202.536
where: short stacking energy: -89.606
Base-Backbone interact. energy: -0.337
local terms energy: -92.595522
where:
bonds (distance) C4'-P energy: -21.207
bonds (distance) P-C4' energy: -15.274
flat angles C4'-P-C4' energy: -24.875
flat angles P-C4'-P energy: -14.273
tors. eta vs tors. theta energy: -16.967
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: 7, replica: 5
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -296.842355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.842355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.213220 (E_RNA)
where:
Base-Base interactions energy: -191.600
where: short stacking energy: -71.768
Base-Backbone interact. energy: 0.836
local terms energy: -106.448709
where:
bonds (distance) C4'-P energy: -24.683
bonds (distance) P-C4' energy: -24.219
flat angles C4'-P-C4' energy: -19.123
flat angles P-C4'-P energy: -20.338
tors. eta vs tors. theta energy: -18.086
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: 8, replica: 8
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -243.731784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.731784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.427711 (E_RNA)
where:
Base-Base interactions energy: -158.891
where: short stacking energy: -64.640
Base-Backbone interact. energy: -1.102
local terms energy: -87.542667
where:
bonds (distance) C4'-P energy: -21.875
bonds (distance) P-C4' energy: -28.238
flat angles C4'-P-C4' energy: -21.110
flat angles P-C4'-P energy: -8.991
tors. eta vs tors. theta energy: -7.329
Dist. restrs. and SS energy: 3.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -425.286769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.286769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.635396 (E_RNA)
where:
Base-Base interactions energy: -301.039
where: short stacking energy: -113.890
Base-Backbone interact. energy: -0.637
local terms energy: -124.959328
where:
bonds (distance) C4'-P energy: -22.693
bonds (distance) P-C4' energy: -27.189
flat angles C4'-P-C4' energy: -28.667
flat angles P-C4'-P energy: -17.195
tors. eta vs tors. theta energy: -29.214
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: 2, replica: 7
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -403.255819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.255819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.460936 (E_RNA)
where:
Base-Base interactions energy: -282.348
where: short stacking energy: -122.655
Base-Backbone interact. energy: -1.025
local terms energy: -121.065123
where:
bonds (distance) C4'-P energy: -17.231
bonds (distance) P-C4' energy: -27.632
flat angles C4'-P-C4' energy: -28.110
flat angles P-C4'-P energy: -16.978
tors. eta vs tors. theta energy: -31.114
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -328.960432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.960432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.114991 (E_RNA)
where:
Base-Base interactions energy: -204.897
where: short stacking energy: -96.362
Base-Backbone interact. energy: -0.724
local terms energy: -125.493750
where:
bonds (distance) C4'-P energy: -26.004
bonds (distance) P-C4' energy: -29.596
flat angles C4'-P-C4' energy: -27.182
flat angles P-C4'-P energy: -17.906
tors. eta vs tors. theta energy: -24.806
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -360.919855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.919855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.843202 (E_RNA)
where:
Base-Base interactions energy: -245.827
where: short stacking energy: -98.547
Base-Backbone interact. energy: -1.250
local terms energy: -114.766065
where:
bonds (distance) C4'-P energy: -17.749
bonds (distance) P-C4' energy: -26.728
flat angles C4'-P-C4' energy: -24.644
flat angles P-C4'-P energy: -17.622
tors. eta vs tors. theta energy: -28.023
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -317.820235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.820235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.315973 (E_RNA)
where:
Base-Base interactions energy: -199.304
where: short stacking energy: -82.192
Base-Backbone interact. energy: -1.729
local terms energy: -119.283581
where:
bonds (distance) C4'-P energy: -23.168
bonds (distance) P-C4' energy: -29.429
flat angles C4'-P-C4' energy: -27.229
flat angles P-C4'-P energy: -18.440
tors. eta vs tors. theta energy: -21.018
Dist. restrs. and SS energy: 2.496 (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: 5
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -289.372914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.372914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.806770 (E_RNA)
where:
Base-Base interactions energy: -173.895
where: short stacking energy: -76.997
Base-Backbone interact. energy: -1.256
local terms energy: -116.655621
where:
bonds (distance) C4'-P energy: -26.758
bonds (distance) P-C4' energy: -30.463
flat angles C4'-P-C4' energy: -22.998
flat angles P-C4'-P energy: -17.906
tors. eta vs tors. theta energy: -18.530
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: 7, replica: 3
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -281.040923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.040923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.555574 (E_RNA)
where:
Base-Base interactions energy: -195.325
where: short stacking energy: -82.675
Base-Backbone interact. energy: -0.244
local terms energy: -87.047675
where:
bonds (distance) C4'-P energy: -20.730
bonds (distance) P-C4' energy: -23.824
flat angles C4'-P-C4' energy: -17.548
flat angles P-C4'-P energy: -13.024
tors. eta vs tors. theta energy: -11.922
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -284.232705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.232705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.362474 (E_RNA)
where:
Base-Base interactions energy: -190.178
where: short stacking energy: -77.994
Base-Backbone interact. energy: -0.465
local terms energy: -95.718926
where:
bonds (distance) C4'-P energy: -27.057
bonds (distance) P-C4' energy: -22.497
flat angles C4'-P-C4' energy: -21.006
flat angles P-C4'-P energy: -12.088
tors. eta vs tors. theta energy: -13.072
Dist. restrs. and SS energy: 2.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -429.052672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.052672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.204858 (E_RNA)
where:
Base-Base interactions energy: -292.363
where: short stacking energy: -123.393
Base-Backbone interact. energy: -1.297
local terms energy: -136.544633
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -13.123
tors. eta vs tors. theta energy: -36.007
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -426.384216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.384216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.752348 (E_RNA)
where:
Base-Base interactions energy: -294.056
where: short stacking energy: -103.220
Base-Backbone interact. energy: -0.691
local terms energy: -133.005900
where:
bonds (distance) C4'-P energy: -29.866
bonds (distance) P-C4' energy: -26.324
flat angles C4'-P-C4' energy: -29.300
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -26.898
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: 3, replica: 4
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -370.600790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.600790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.700981 (E_RNA)
where:
Base-Base interactions energy: -251.462
where: short stacking energy: -110.466
Base-Backbone interact. energy: -0.613
local terms energy: -121.625290
where:
bonds (distance) C4'-P energy: -20.672
bonds (distance) P-C4' energy: -31.391
flat angles C4'-P-C4' energy: -24.220
flat angles P-C4'-P energy: -17.885
tors. eta vs tors. theta energy: -27.457
Dist. restrs. and SS energy: 3.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -317.057512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.057512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.286746 (E_RNA)
where:
Base-Base interactions energy: -216.247
where: short stacking energy: -102.070
Base-Backbone interact. energy: -0.278
local terms energy: -105.761879
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -24.232
flat angles C4'-P-C4' energy: -22.259
flat angles P-C4'-P energy: -11.623
tors. eta vs tors. theta energy: -22.590
Dist. restrs. and SS energy: 5.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -306.655059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.655059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.724334 (E_RNA)
where:
Base-Base interactions energy: -200.416
where: short stacking energy: -95.876
Base-Backbone interact. energy: -0.800
local terms energy: -110.508680
where:
bonds (distance) C4'-P energy: -20.351
bonds (distance) P-C4' energy: -28.570
flat angles C4'-P-C4' energy: -21.472
flat angles P-C4'-P energy: -16.592
tors. eta vs tors. theta energy: -23.524
Dist. restrs. and SS energy: 5.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -301.106870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.106870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.645710 (E_RNA)
where:
Base-Base interactions energy: -200.040
where: short stacking energy: -92.945
Base-Backbone interact. energy: 0.267
local terms energy: -105.872803
where:
bonds (distance) C4'-P energy: -11.691
bonds (distance) P-C4' energy: -25.998
flat angles C4'-P-C4' energy: -30.020
flat angles P-C4'-P energy: -17.705
tors. eta vs tors. theta energy: -20.459
Dist. restrs. and SS energy: 4.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -307.149655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.149655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.812134 (E_RNA)
where:
Base-Base interactions energy: -208.150
where: short stacking energy: -97.404
Base-Backbone interact. energy: -0.271
local terms energy: -103.933214
where:
bonds (distance) C4'-P energy: -18.954
bonds (distance) P-C4' energy: -30.259
flat angles C4'-P-C4' energy: -22.840
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -19.478
Dist. restrs. and SS energy: 2.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.542 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -276.503060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.503060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.318018 (E_RNA)
where:
Base-Base interactions energy: -180.555
where: short stacking energy: -85.169
Base-Backbone interact. energy: 0.528
local terms energy: -99.291670
where:
bonds (distance) C4'-P energy: -25.417
bonds (distance) P-C4' energy: -20.218
flat angles C4'-P-C4' energy: -24.524
flat angles P-C4'-P energy: -19.879
tors. eta vs tors. theta energy: -9.254
Dist. restrs. and SS energy: 2.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -428.033820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.033820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.287434 (E_RNA)
where:
Base-Base interactions energy: -291.023
where: short stacking energy: -131.944
Base-Backbone interact. energy: -1.835
local terms energy: -137.106697
where:
bonds (distance) C4'-P energy: -26.220
bonds (distance) P-C4' energy: -29.849
flat angles C4'-P-C4' energy: -30.589
flat angles P-C4'-P energy: -13.418
tors. eta vs tors. theta energy: -37.031
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -414.055469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.055469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.835263 (E_RNA)
where:
Base-Base interactions energy: -293.117
where: short stacking energy: -113.834
Base-Backbone interact. energy: -0.380
local terms energy: -121.338581
where:
bonds (distance) C4'-P energy: -24.787
bonds (distance) P-C4' energy: -17.944
flat angles C4'-P-C4' energy: -31.462
flat angles P-C4'-P energy: -16.334
tors. eta vs tors. theta energy: -30.811
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -367.927092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.927092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.082816 (E_RNA)
where:
Base-Base interactions energy: -237.651
where: short stacking energy: -105.108
Base-Backbone interact. energy: -0.988
local terms energy: -131.443915
where:
bonds (distance) C4'-P energy: -25.423
bonds (distance) P-C4' energy: -31.425
flat angles C4'-P-C4' energy: -28.464
flat angles P-C4'-P energy: -18.844
tors. eta vs tors. theta energy: -27.289
Dist. restrs. and SS energy: 2.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -344.495514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.495514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.182765 (E_RNA)
where:
Base-Base interactions energy: -225.653
where: short stacking energy: -104.431
Base-Backbone interact. energy: 0.307
local terms energy: -124.837261
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -28.174
flat angles C4'-P-C4' energy: -27.701
flat angles P-C4'-P energy: -17.830
tors. eta vs tors. theta energy: -24.529
Dist. restrs. and SS energy: 5.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -301.390711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.390711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.495376 (E_RNA)
where:
Base-Base interactions energy: -201.759
where: short stacking energy: -95.687
Base-Backbone interact. energy: -0.007
local terms energy: -100.730314
where:
bonds (distance) C4'-P energy: -18.758
bonds (distance) P-C4' energy: -18.184
flat angles C4'-P-C4' energy: -22.122
flat angles P-C4'-P energy: -17.593
tors. eta vs tors. theta energy: -24.074
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -309.542683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.542683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.799757 (E_RNA)
where:
Base-Base interactions energy: -203.042
where: short stacking energy: -88.918
Base-Backbone interact. energy: -0.755
local terms energy: -109.003183
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -27.092
flat angles C4'-P-C4' energy: -28.170
flat angles P-C4'-P energy: -10.451
tors. eta vs tors. theta energy: -16.264
Dist. restrs. and SS energy: 3.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -285.602764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.602764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.300275 (E_RNA)
where:
Base-Base interactions energy: -193.074
where: short stacking energy: -82.701
Base-Backbone interact. energy: -0.681
local terms energy: -95.544469
where:
bonds (distance) C4'-P energy: -17.647
bonds (distance) P-C4' energy: -19.671
flat angles C4'-P-C4' energy: -22.770
flat angles P-C4'-P energy: -16.291
tors. eta vs tors. theta energy: -19.165
Dist. restrs. and SS energy: 3.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -277.164468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.164468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.533044 (E_RNA)
where:
Base-Base interactions energy: -181.857
where: short stacking energy: -78.449
Base-Backbone interact. energy: -0.357
local terms energy: -96.318845
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -19.141
flat angles C4'-P-C4' energy: -19.736
flat angles P-C4'-P energy: -9.849
tors. eta vs tors. theta energy: -21.533
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -424.625234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.625234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.943208 (E_RNA)
where:
Base-Base interactions energy: -287.951
where: short stacking energy: -124.797
Base-Backbone interact. energy: -2.455
local terms energy: -135.008818
where:
bonds (distance) C4'-P energy: -22.046
bonds (distance) P-C4' energy: -29.078
flat angles C4'-P-C4' energy: -26.769
flat angles P-C4'-P energy: -25.636
tors. eta vs tors. theta energy: -31.480
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -416.194197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.194197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.026477 (E_RNA)
where:
Base-Base interactions energy: -291.219
where: short stacking energy: -108.398
Base-Backbone interact. energy: -0.688
local terms energy: -125.202834
where:
bonds (distance) C4'-P energy: -32.145
bonds (distance) P-C4' energy: -20.449
flat angles C4'-P-C4' energy: -27.500
flat angles P-C4'-P energy: -15.479
tors. eta vs tors. theta energy: -29.631
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -367.967354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.967354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.803197 (E_RNA)
where:
Base-Base interactions energy: -248.245
where: short stacking energy: -104.747
Base-Backbone interact. energy: -1.826
local terms energy: -122.732839
where:
bonds (distance) C4'-P energy: -23.601
bonds (distance) P-C4' energy: -23.860
flat angles C4'-P-C4' energy: -26.284
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -27.723
Dist. restrs. and SS energy: 4.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -322.787460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.787460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.804376 (E_RNA)
where:
Base-Base interactions energy: -217.978
where: short stacking energy: -111.618
Base-Backbone interact. energy: -0.060
local terms energy: -114.765790
where:
bonds (distance) C4'-P energy: -21.096
bonds (distance) P-C4' energy: -22.617
flat angles C4'-P-C4' energy: -23.759
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -23.951
Dist. restrs. and SS energy: 10.017 (S_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: 84
Temperature: 1.157143
Total energy: -302.216643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.216643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.534728 (E_RNA)
where:
Base-Base interactions energy: -187.912
where: short stacking energy: -84.346
Base-Backbone interact. energy: -0.259
local terms energy: -116.363704
where:
bonds (distance) C4'-P energy: -21.931
bonds (distance) P-C4' energy: -31.528
flat angles C4'-P-C4' energy: -25.598
flat angles P-C4'-P energy: -18.039
tors. eta vs tors. theta energy: -19.268
Dist. restrs. and SS energy: 2.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -304.978789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.978789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.757523 (E_RNA)
where:
Base-Base interactions energy: -208.145
where: short stacking energy: -92.152
Base-Backbone interact. energy: -0.595
local terms energy: -97.278863
where:
bonds (distance) C4'-P energy: -18.308
bonds (distance) P-C4' energy: -27.123
flat angles C4'-P-C4' energy: -24.260
flat angles P-C4'-P energy: -5.486
tors. eta vs tors. theta energy: -22.102
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -281.427376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.427376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.377268 (E_RNA)
where:
Base-Base interactions energy: -177.864
where: short stacking energy: -74.422
Base-Backbone interact. energy: -0.430
local terms energy: -104.083077
where:
bonds (distance) C4'-P energy: -24.809
bonds (distance) P-C4' energy: -27.844
flat angles C4'-P-C4' energy: -24.091
flat angles P-C4'-P energy: -14.667
tors. eta vs tors. theta energy: -12.672
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -269.394988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.394988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.515856 (E_RNA)
where:
Base-Base interactions energy: -173.798
where: short stacking energy: -73.983
Base-Backbone interact. energy: -0.423
local terms energy: -97.294700
where:
bonds (distance) C4'-P energy: -25.325
bonds (distance) P-C4' energy: -29.273
flat angles C4'-P-C4' energy: -23.085
flat angles P-C4'-P energy: -10.437
tors. eta vs tors. theta energy: -9.174
Dist. restrs. and SS energy: 2.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -413.062149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.062149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.293854 (E_RNA)
where:
Base-Base interactions energy: -286.719
where: short stacking energy: -117.164
Base-Backbone interact. energy: -2.310
local terms energy: -130.557402
where:
bonds (distance) C4'-P energy: -29.854
bonds (distance) P-C4' energy: -28.529
flat angles C4'-P-C4' energy: -22.308
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -30.826
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.293 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -411.436277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.436277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.564633 (E_RNA)
where:
Base-Base interactions energy: -303.241
where: short stacking energy: -108.002
Base-Backbone interact. energy: -1.302
local terms energy: -109.948507
where:
bonds (distance) C4'-P energy: -17.127
bonds (distance) P-C4' energy: -23.133
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -14.900
tors. eta vs tors. theta energy: -26.765
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -373.377199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.377199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.915161 (E_RNA)
where:
Base-Base interactions energy: -250.925
where: short stacking energy: -104.515
Base-Backbone interact. energy: -1.551
local terms energy: -122.438953
where:
bonds (distance) C4'-P energy: -28.689
bonds (distance) P-C4' energy: -29.591
flat angles C4'-P-C4' energy: -22.704
flat angles P-C4'-P energy: -17.220
tors. eta vs tors. theta energy: -24.235
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -331.942833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.942833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.917223 (E_RNA)
where:
Base-Base interactions energy: -208.287
where: short stacking energy: -102.436
Base-Backbone interact. energy: -1.063
local terms energy: -124.567233
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -27.001
flat angles C4'-P-C4' energy: -24.473
flat angles P-C4'-P energy: -20.148
tors. eta vs tors. theta energy: -27.853
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -301.320600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.320600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.992074 (E_RNA)
where:
Base-Base interactions energy: -199.010
where: short stacking energy: -82.712
Base-Backbone interact. energy: -0.647
local terms energy: -103.335060
where:
bonds (distance) C4'-P energy: -21.947
bonds (distance) P-C4' energy: -19.295
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -10.568
tors. eta vs tors. theta energy: -20.423
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: 1
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -320.393747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.393747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.269280 (E_RNA)
where:
Base-Base interactions energy: -214.969
where: short stacking energy: -100.500
Base-Backbone interact. energy: -0.653
local terms energy: -105.647073
where:
bonds (distance) C4'-P energy: -17.837
bonds (distance) P-C4' energy: -25.147
flat angles C4'-P-C4' energy: -22.341
flat angles P-C4'-P energy: -14.534
tors. eta vs tors. theta energy: -25.788
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -281.384079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.384079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.662288 (E_RNA)
where:
Base-Base interactions energy: -185.105
where: short stacking energy: -80.299
Base-Backbone interact. energy: -0.673
local terms energy: -96.884530
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -20.413
flat angles C4'-P-C4' energy: -17.928
flat angles P-C4'-P energy: -18.473
tors. eta vs tors. theta energy: -18.287
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -287.066738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.066738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.261815 (E_RNA)
where:
Base-Base interactions energy: -176.210
where: short stacking energy: -75.963
Base-Backbone interact. energy: -0.318
local terms energy: -114.734132
where:
bonds (distance) C4'-P energy: -23.153
bonds (distance) P-C4' energy: -33.872
flat angles C4'-P-C4' energy: -19.319
flat angles P-C4'-P energy: -16.860
tors. eta vs tors. theta energy: -21.530
Dist. restrs. and SS energy: 4.195 (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: 7
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -410.794656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.794656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.054839 (E_RNA)
where:
Base-Base interactions energy: -279.314
where: short stacking energy: -116.264
Base-Backbone interact. energy: -0.743
local terms energy: -133.533900
where:
bonds (distance) C4'-P energy: -21.815
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -25.557
flat angles P-C4'-P energy: -25.521
tors. eta vs tors. theta energy: -31.032
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -416.050118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.050118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.266594 (E_RNA)
where:
Base-Base interactions energy: -294.090
where: short stacking energy: -114.600
Base-Backbone interact. energy: 0.786
local terms energy: -123.962567
where:
bonds (distance) C4'-P energy: -20.921
bonds (distance) P-C4' energy: -29.163
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -16.543
tors. eta vs tors. theta energy: -29.562
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: 3, replica: 4
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -388.742147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.742147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.941613 (E_RNA)
where:
Base-Base interactions energy: -255.499
where: short stacking energy: -113.645
Base-Backbone interact. energy: -0.903
local terms energy: -133.540102
where:
bonds (distance) C4'-P energy: -26.580
bonds (distance) P-C4' energy: -23.425
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -18.700
tors. eta vs tors. theta energy: -31.752
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -334.334230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.334230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.852898 (E_RNA)
where:
Base-Base interactions energy: -220.611
where: short stacking energy: -99.469
Base-Backbone interact. energy: -0.561
local terms energy: -114.681445
where:
bonds (distance) C4'-P energy: -25.947
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -27.040
flat angles P-C4'-P energy: -15.935
tors. eta vs tors. theta energy: -21.351
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -311.572008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.572008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.903302 (E_RNA)
where:
Base-Base interactions energy: -194.955
where: short stacking energy: -85.306
Base-Backbone interact. energy: -0.191
local terms energy: -119.756613
where:
bonds (distance) C4'-P energy: -24.934
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -29.576
flat angles P-C4'-P energy: -14.046
tors. eta vs tors. theta energy: -20.858
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: 6, replica: 3
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -298.741555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.741555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.527330 (E_RNA)
where:
Base-Base interactions energy: -206.081
where: short stacking energy: -96.758
Base-Backbone interact. energy: -0.235
local terms energy: -98.211186
where:
bonds (distance) C4'-P energy: -18.183
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -23.175
flat angles P-C4'-P energy: -16.013
tors. eta vs tors. theta energy: -17.932
Dist. restrs. and SS energy: 5.786 (S_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: 86
Temperature: 1.285714
Total energy: -287.432057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.432057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.182984 (E_RNA)
where:
Base-Base interactions energy: -182.428
where: short stacking energy: -80.829
Base-Backbone interact. energy: 0.840
local terms energy: -111.594788
where:
bonds (distance) C4'-P energy: -25.316
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -24.539
flat angles P-C4'-P energy: -16.650
tors. eta vs tors. theta energy: -17.498
Dist. restrs. and SS energy: 5.751 (S_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: -270.702761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.702761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.148437 (E_RNA)
where:
Base-Base interactions energy: -186.736
where: short stacking energy: -87.103
Base-Backbone interact. energy: -0.380
local terms energy: -88.032768
where:
bonds (distance) C4'-P energy: -15.983
bonds (distance) P-C4' energy: -20.302
flat angles C4'-P-C4' energy: -20.924
flat angles P-C4'-P energy: -17.634
tors. eta vs tors. theta energy: -13.190
Dist. restrs. and SS energy: 4.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -426.092439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.092439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.851610 (E_RNA)
where:
Base-Base interactions energy: -290.322
where: short stacking energy: -115.411
Base-Backbone interact. energy: -2.223
local terms energy: -134.307160
where:
bonds (distance) C4'-P energy: -28.562
bonds (distance) P-C4' energy: -30.171
flat angles C4'-P-C4' energy: -28.114
flat angles P-C4'-P energy: -20.726
tors. eta vs tors. theta energy: -26.735
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: 2
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -431.731380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.731380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.245900 (E_RNA)
where:
Base-Base interactions energy: -296.497
where: short stacking energy: -109.345
Base-Backbone interact. energy: -0.143
local terms energy: -135.704524
where:
bonds (distance) C4'-P energy: -29.728
bonds (distance) P-C4' energy: -30.613
flat angles C4'-P-C4' energy: -26.829
flat angles P-C4'-P energy: -22.114
tors. eta vs tors. theta energy: -26.421
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -376.697259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.697259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.767823 (E_RNA)
where:
Base-Base interactions energy: -240.640
where: short stacking energy: -101.368
Base-Backbone interact. energy: -2.262
local terms energy: -134.865533
where:
bonds (distance) C4'-P energy: -26.941
bonds (distance) P-C4' energy: -25.290
flat angles C4'-P-C4' energy: -29.835
flat angles P-C4'-P energy: -24.217
tors. eta vs tors. theta energy: -28.583
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -330.804742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.804742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.589167 (E_RNA)
where:
Base-Base interactions energy: -219.771
where: short stacking energy: -106.186
Base-Backbone interact. energy: -0.463
local terms energy: -113.355145
where:
bonds (distance) C4'-P energy: -23.593
bonds (distance) P-C4' energy: -31.483
flat angles C4'-P-C4' energy: -26.370
flat angles P-C4'-P energy: -10.139
tors. eta vs tors. theta energy: -21.770
Dist. restrs. and SS energy: 2.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -322.116148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.116148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.090063 (E_RNA)
where:
Base-Base interactions energy: -201.272
where: short stacking energy: -89.536
Base-Backbone interact. energy: -1.618
local terms energy: -124.199811
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -27.880
flat angles C4'-P-C4' energy: -23.514
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -23.051
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: 6, replica: 6
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -302.977056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.977056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.682278 (E_RNA)
where:
Base-Base interactions energy: -193.209
where: short stacking energy: -84.928
Base-Backbone interact. energy: -1.556
local terms energy: -111.917025
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -27.516
flat angles C4'-P-C4' energy: -21.224
flat angles P-C4'-P energy: -18.069
tors. eta vs tors. theta energy: -19.012
Dist. restrs. and SS energy: 3.705 (S_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: 87
Temperature: 1.285714
Total energy: -286.541722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.541722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.593756 (E_RNA)
where:
Base-Base interactions energy: -187.423
where: short stacking energy: -75.476
Base-Backbone interact. energy: -0.346
local terms energy: -101.514880
where:
bonds (distance) C4'-P energy: -22.271
bonds (distance) P-C4' energy: -22.771
flat angles C4'-P-C4' energy: -24.254
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -17.575
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -270.536327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.536327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.016623 (E_RNA)
where:
Base-Base interactions energy: -172.750
where: short stacking energy: -66.005
Base-Backbone interact. energy: 0.287
local terms energy: -100.554084
where:
bonds (distance) C4'-P energy: -23.123
bonds (distance) P-C4' energy: -25.250
flat angles C4'-P-C4' energy: -19.947
flat angles P-C4'-P energy: -15.478
tors. eta vs tors. theta energy: -16.756
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -436.557697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.557697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.113938 (E_RNA)
where:
Base-Base interactions energy: -300.339
where: short stacking energy: -114.429
Base-Backbone interact. energy: -0.838
local terms energy: -136.937231
where:
bonds (distance) C4'-P energy: -22.705
bonds (distance) P-C4' energy: -28.630
flat angles C4'-P-C4' energy: -32.004
flat angles P-C4'-P energy: -21.344
tors. eta vs tors. theta energy: -32.255
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: 88
Temperature: 0.964286
Total energy: -425.379375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.379375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.578270 (E_RNA)
where:
Base-Base interactions energy: -292.630
where: short stacking energy: -116.068
Base-Backbone interact. energy: -0.248
local terms energy: -132.699941
where:
bonds (distance) C4'-P energy: -24.009
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -27.449
flat angles P-C4'-P energy: -19.379
tors. eta vs tors. theta energy: -31.765
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -332.039354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.039354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.805883 (E_RNA)
where:
Base-Base interactions energy: -217.868
where: short stacking energy: -93.762
Base-Backbone interact. energy: -1.517
local terms energy: -114.586509
where:
bonds (distance) C4'-P energy: -23.434
bonds (distance) P-C4' energy: -25.816
flat angles C4'-P-C4' energy: -27.933
flat angles P-C4'-P energy: -13.841
tors. eta vs tors. theta energy: -23.563
Dist. restrs. and SS energy: 1.767 (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: 4
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -379.722896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.722896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.009892 (E_RNA)
where:
Base-Base interactions energy: -244.815
where: short stacking energy: -96.565
Base-Backbone interact. energy: 0.240
local terms energy: -135.434156
where:
bonds (distance) C4'-P energy: -30.460
bonds (distance) P-C4' energy: -31.517
flat angles C4'-P-C4' energy: -23.378
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -29.332
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -302.362109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.362109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.928559 (E_RNA)
where:
Base-Base interactions energy: -191.931
where: short stacking energy: -80.774
Base-Backbone interact. energy: -0.520
local terms energy: -112.477616
where:
bonds (distance) C4'-P energy: -27.771
bonds (distance) P-C4' energy: -25.295
flat angles C4'-P-C4' energy: -27.289
flat angles P-C4'-P energy: -15.214
tors. eta vs tors. theta energy: -16.910
Dist. restrs. and SS energy: 2.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -298.352089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.352089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.043956 (E_RNA)
where:
Base-Base interactions energy: -198.121
where: short stacking energy: -87.718
Base-Backbone interact. energy: -2.090
local terms energy: -99.833051
where:
bonds (distance) C4'-P energy: -26.467
bonds (distance) P-C4' energy: -26.419
flat angles C4'-P-C4' energy: -19.773
flat angles P-C4'-P energy: -13.962
tors. eta vs tors. theta energy: -13.213
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: 7, replica: 3
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -288.598516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.598516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.006937 (E_RNA)
where:
Base-Base interactions energy: -182.747
where: short stacking energy: -73.599
Base-Backbone interact. energy: -0.408
local terms energy: -108.154495
where:
bonds (distance) C4'-P energy: -21.292
bonds (distance) P-C4' energy: -24.429
flat angles C4'-P-C4' energy: -24.276
flat angles P-C4'-P energy: -18.556
tors. eta vs tors. theta energy: -19.601
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -269.551170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.551170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.453920 (E_RNA)
where:
Base-Base interactions energy: -179.097
where: short stacking energy: -77.351
Base-Backbone interact. energy: -0.458
local terms energy: -92.898733
where:
bonds (distance) C4'-P energy: -15.019
bonds (distance) P-C4' energy: -27.517
flat angles C4'-P-C4' energy: -21.050
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -10.758
Dist. restrs. and SS energy: 2.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -439.372689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.372689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.972975 (E_RNA)
where:
Base-Base interactions energy: -304.677
where: short stacking energy: -122.327
Base-Backbone interact. energy: -0.931
local terms energy: -134.365090
where:
bonds (distance) C4'-P energy: -23.421
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -31.920
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -30.839
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -427.750417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.750417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.088651 (E_RNA)
where:
Base-Base interactions energy: -294.756
where: short stacking energy: -122.175
Base-Backbone interact. energy: 0.188
local terms energy: -133.520476
where:
bonds (distance) C4'-P energy: -23.197
bonds (distance) P-C4' energy: -27.597
flat angles C4'-P-C4' energy: -28.076
flat angles P-C4'-P energy: -19.465
tors. eta vs tors. theta energy: -35.185
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -319.549013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.549013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.834485 (E_RNA)
where:
Base-Base interactions energy: -212.520
where: short stacking energy: -92.124
Base-Backbone interact. energy: -0.285
local terms energy: -109.029572
where:
bonds (distance) C4'-P energy: -18.184
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -27.649
flat angles P-C4'-P energy: -19.473
tors. eta vs tors. theta energy: -15.625
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -366.882871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.882871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.420980 (E_RNA)
where:
Base-Base interactions energy: -245.288
where: short stacking energy: -100.914
Base-Backbone interact. energy: -0.217
local terms energy: -124.916308
where:
bonds (distance) C4'-P energy: -26.527
bonds (distance) P-C4' energy: -23.377
flat angles C4'-P-C4' energy: -25.254
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -29.658
Dist. restrs. and SS energy: 3.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -300.759112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.759112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.789257 (E_RNA)
where:
Base-Base interactions energy: -197.756
where: short stacking energy: -84.342
Base-Backbone interact. energy: -2.106
local terms energy: -101.927849
where:
bonds (distance) C4'-P energy: -27.218
bonds (distance) P-C4' energy: -23.145
flat angles C4'-P-C4' energy: -18.125
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -15.383
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: 6, replica: 3
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -289.398108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.398108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.523870 (E_RNA)
where:
Base-Base interactions energy: -196.833
where: short stacking energy: -80.998
Base-Backbone interact. energy: 2.720
local terms energy: -96.410985
where:
bonds (distance) C4'-P energy: -19.847
bonds (distance) P-C4' energy: -21.375
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -15.249
tors. eta vs tors. theta energy: -12.863
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: 7, replica: 5
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -284.113871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.113871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.521147 (E_RNA)
where:
Base-Base interactions energy: -183.044
where: short stacking energy: -76.533
Base-Backbone interact. energy: -0.318
local terms energy: -103.158541
where:
bonds (distance) C4'-P energy: -26.910
bonds (distance) P-C4' energy: -27.376
flat angles C4'-P-C4' energy: -22.882
flat angles P-C4'-P energy: -15.535
tors. eta vs tors. theta energy: -10.456
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: 8, replica: 8
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -267.879813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.879813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.965202 (E_RNA)
where:
Base-Base interactions energy: -190.989
where: short stacking energy: -73.854
Base-Backbone interact. energy: 1.190
local terms energy: -80.166211
where:
bonds (distance) C4'-P energy: -21.049
bonds (distance) P-C4' energy: -14.903
flat angles C4'-P-C4' energy: -24.821
flat angles P-C4'-P energy: -15.511
tors. eta vs tors. theta energy: -3.882
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -445.307868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.307868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.427068 (E_RNA)
where:
Base-Base interactions energy: -300.017
where: short stacking energy: -128.532
Base-Backbone interact. energy: -1.319
local terms energy: -144.253302
where:
bonds (distance) C4'-P energy: -28.426
bonds (distance) P-C4' energy: -28.131
flat angles C4'-P-C4' energy: -30.959
flat angles P-C4'-P energy: -21.602
tors. eta vs tors. theta energy: -35.136
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -415.601640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.601640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.551406 (E_RNA)
where:
Base-Base interactions energy: -287.040
where: short stacking energy: -109.106
Base-Backbone interact. energy: -0.723
local terms energy: -129.788847
where:
bonds (distance) C4'-P energy: -27.743
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -13.613
tors. eta vs tors. theta energy: -31.360
Dist. restrs. and SS energy: 1.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -384.345562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.345562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.666711 (E_RNA)
where:
Base-Base interactions energy: -259.118
where: short stacking energy: -118.725
Base-Backbone interact. energy: 2.322
local terms energy: -128.871064
where:
bonds (distance) C4'-P energy: -24.102
bonds (distance) P-C4' energy: -28.476
flat angles C4'-P-C4' energy: -26.555
flat angles P-C4'-P energy: -20.251
tors. eta vs tors. theta energy: -29.486
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: 4, replica: 1
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -347.253268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.253268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.084166 (E_RNA)
where:
Base-Base interactions energy: -231.260
where: short stacking energy: -102.585
Base-Backbone interact. energy: -1.023
local terms energy: -120.801322
where:
bonds (distance) C4'-P energy: -23.259
bonds (distance) P-C4' energy: -28.554
flat angles C4'-P-C4' energy: -24.680
flat angles P-C4'-P energy: -19.562
tors. eta vs tors. theta energy: -24.746
Dist. restrs. and SS energy: 5.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -300.978687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.978687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.593766 (E_RNA)
where:
Base-Base interactions energy: -193.176
where: short stacking energy: -83.503
Base-Backbone interact. energy: 0.123
local terms energy: -109.540458
where:
bonds (distance) C4'-P energy: -24.479
bonds (distance) P-C4' energy: -19.745
flat angles C4'-P-C4' energy: -25.068
flat angles P-C4'-P energy: -19.666
tors. eta vs tors. theta energy: -20.582
Dist. restrs. and SS energy: 1.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -303.929851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.929851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.204549 (E_RNA)
where:
Base-Base interactions energy: -203.831
where: short stacking energy: -87.253
Base-Backbone interact. energy: -0.949
local terms energy: -99.424595
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -22.459
flat angles C4'-P-C4' energy: -27.576
flat angles P-C4'-P energy: -3.820
tors. eta vs tors. theta energy: -18.781
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -285.969315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.969315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.038225 (E_RNA)
where:
Base-Base interactions energy: -179.389
where: short stacking energy: -77.280
Base-Backbone interact. energy: -0.651
local terms energy: -108.228691
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -21.110
flat angles C4'-P-C4' energy: -22.909
flat angles P-C4'-P energy: -19.660
tors. eta vs tors. theta energy: -17.988
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -292.480859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.480859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.499488 (E_RNA)
where:
Base-Base interactions energy: -196.422
where: short stacking energy: -77.269
Base-Backbone interact. energy: -1.591
local terms energy: -97.485673
where:
bonds (distance) C4'-P energy: -17.449
bonds (distance) P-C4' energy: -22.884
flat angles C4'-P-C4' energy: -22.311
flat angles P-C4'-P energy: -21.323
tors. eta vs tors. theta energy: -13.519
Dist. restrs. and SS energy: 3.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -443.013670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.013670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.294125 (E_RNA)
where:
Base-Base interactions energy: -300.028
where: short stacking energy: -128.104
Base-Backbone interact. energy: 0.543
local terms energy: -143.809518
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -23.557
flat angles C4'-P-C4' energy: -34.419
flat angles P-C4'-P energy: -25.161
tors. eta vs tors. theta energy: -34.846
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -421.149581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.149581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.873885 (E_RNA)
where:
Base-Base interactions energy: -297.492
where: short stacking energy: -122.512
Base-Backbone interact. energy: -2.666
local terms energy: -122.019687
where:
bonds (distance) C4'-P energy: -26.534
bonds (distance) P-C4' energy: -24.494
flat angles C4'-P-C4' energy: -23.978
flat angles P-C4'-P energy: -17.801
tors. eta vs tors. theta energy: -29.213
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -395.449875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.449875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.496314 (E_RNA)
where:
Base-Base interactions energy: -263.584
where: short stacking energy: -108.414
Base-Backbone interact. energy: -1.089
local terms energy: -131.823690
where:
bonds (distance) C4'-P energy: -29.160
bonds (distance) P-C4' energy: -26.905
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -27.561
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: 4, replica: 1
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -349.628610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.628610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.491751 (E_RNA)
where:
Base-Base interactions energy: -230.703
where: short stacking energy: -107.395
Base-Backbone interact. energy: -0.965
local terms energy: -118.823005
where:
bonds (distance) C4'-P energy: -24.922
bonds (distance) P-C4' energy: -23.248
flat angles C4'-P-C4' energy: -28.512
flat angles P-C4'-P energy: -16.485
tors. eta vs tors. theta energy: -25.655
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -306.906221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.906221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.276883 (E_RNA)
where:
Base-Base interactions energy: -204.067
where: short stacking energy: -78.201
Base-Backbone interact. energy: 0.723
local terms energy: -104.932117
where:
bonds (distance) C4'-P energy: -16.629
bonds (distance) P-C4' energy: -25.578
flat angles C4'-P-C4' energy: -25.589
flat angles P-C4'-P energy: -17.238
tors. eta vs tors. theta energy: -19.897
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: 6, replica: 5
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -293.956174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.956174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.799224 (E_RNA)
where:
Base-Base interactions energy: -178.093
where: short stacking energy: -76.380
Base-Backbone interact. energy: -0.400
local terms energy: -117.305471
where:
bonds (distance) C4'-P energy: -28.525
bonds (distance) P-C4' energy: -26.197
flat angles C4'-P-C4' energy: -28.179
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -14.508
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -294.044036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.044036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.905009 (E_RNA)
where:
Base-Base interactions energy: -210.115
where: short stacking energy: -101.495
Base-Backbone interact. energy: 1.805
local terms energy: -87.594558
where:
bonds (distance) C4'-P energy: -12.999
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -25.976
flat angles P-C4'-P energy: -12.176
tors. eta vs tors. theta energy: -17.911
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: 8, replica: 8
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -271.531948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.531948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.231556 (E_RNA)
where:
Base-Base interactions energy: -192.515
where: short stacking energy: -80.609
Base-Backbone interact. energy: -1.284
local terms energy: -78.431944
where:
bonds (distance) C4'-P energy: -26.038
bonds (distance) P-C4' energy: -23.296
flat angles C4'-P-C4' energy: -19.389
flat angles P-C4'-P energy: -1.345
tors. eta vs tors. theta energy: -8.364
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -433.389062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.389062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.424253 (E_RNA)
where:
Base-Base interactions energy: -288.497
where: short stacking energy: -124.136
Base-Backbone interact. energy: -1.043
local terms energy: -144.884641
where:
bonds (distance) C4'-P energy: -27.674
bonds (distance) P-C4' energy: -29.343
flat angles C4'-P-C4' energy: -29.953
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -34.852
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: 2, replica: 2
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -419.884046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.884046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.683807 (E_RNA)
where:
Base-Base interactions energy: -294.207
where: short stacking energy: -110.152
Base-Backbone interact. energy: -1.995
local terms energy: -125.482039
where:
bonds (distance) C4'-P energy: -30.796
bonds (distance) P-C4' energy: -24.206
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -15.273
tors. eta vs tors. theta energy: -27.107
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: 3, replica: 4
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -389.812826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.812826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.711311 (E_RNA)
where:
Base-Base interactions energy: -273.916
where: short stacking energy: -113.226
Base-Backbone interact. energy: -2.444
local terms energy: -117.350734
where:
bonds (distance) C4'-P energy: -22.899
bonds (distance) P-C4' energy: -23.239
flat angles C4'-P-C4' energy: -22.934
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -30.215
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: 4, replica: 1
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -335.744821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.744821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.749653 (E_RNA)
where:
Base-Base interactions energy: -229.718
where: short stacking energy: -103.289
Base-Backbone interact. energy: -1.482
local terms energy: -107.548991
where:
bonds (distance) C4'-P energy: -23.243
bonds (distance) P-C4' energy: -18.836
flat angles C4'-P-C4' energy: -23.716
flat angles P-C4'-P energy: -17.214
tors. eta vs tors. theta energy: -24.540
Dist. restrs. and SS energy: 3.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -325.676336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.676336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.020382 (E_RNA)
where:
Base-Base interactions energy: -213.122
where: short stacking energy: -83.665
Base-Backbone interact. energy: 4.392
local terms energy: -117.291084
where:
bonds (distance) C4'-P energy: -24.778
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -24.387
flat angles P-C4'-P energy: -25.647
tors. eta vs tors. theta energy: -14.842
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -294.607401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.607401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.731001 (E_RNA)
where:
Base-Base interactions energy: -191.593
where: short stacking energy: -81.376
Base-Backbone interact. energy: -0.166
local terms energy: -102.972944
where:
bonds (distance) C4'-P energy: -20.813
bonds (distance) P-C4' energy: -22.402
flat angles C4'-P-C4' energy: -29.334
flat angles P-C4'-P energy: -12.156
tors. eta vs tors. theta energy: -18.267
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: 7, replica: 8
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -292.318087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.318087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.810136 (E_RNA)
where:
Base-Base interactions energy: -202.728
where: short stacking energy: -94.452
Base-Backbone interact. energy: -1.163
local terms energy: -91.919480
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -16.288
flat angles C4'-P-C4' energy: -27.382
flat angles P-C4'-P energy: -7.983
tors. eta vs tors. theta energy: -21.688
Dist. restrs. and SS energy: 3.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -265.000128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.000128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.069931 (E_RNA)
where:
Base-Base interactions energy: -175.700
where: short stacking energy: -78.546
Base-Backbone interact. energy: 0.083
local terms energy: -94.452057
where:
bonds (distance) C4'-P energy: -16.327
bonds (distance) P-C4' energy: -23.376
flat angles C4'-P-C4' energy: -17.790
flat angles P-C4'-P energy: -16.541
tors. eta vs tors. theta energy: -20.418
Dist. restrs. and SS energy: 5.070 (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: 7
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -443.370247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.370247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.632917 (E_RNA)
where:
Base-Base interactions energy: -300.804
where: short stacking energy: -132.375
Base-Backbone interact. energy: -1.575
local terms energy: -141.412020
where:
bonds (distance) C4'-P energy: -24.901
bonds (distance) P-C4' energy: -29.940
flat angles C4'-P-C4' energy: -29.708
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -36.142
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -416.744141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.744141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.516622 (E_RNA)
where:
Base-Base interactions energy: -293.598
where: short stacking energy: -118.060
Base-Backbone interact. energy: 0.405
local terms energy: -124.323498
where:
bonds (distance) C4'-P energy: -25.658
bonds (distance) P-C4' energy: -23.952
flat angles C4'-P-C4' energy: -26.027
flat angles P-C4'-P energy: -18.034
tors. eta vs tors. theta energy: -30.653
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -383.572388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.572388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.987195 (E_RNA)
where:
Base-Base interactions energy: -263.418
where: short stacking energy: -118.233
Base-Backbone interact. energy: -0.550
local terms energy: -121.019547
where:
bonds (distance) C4'-P energy: -16.224
bonds (distance) P-C4' energy: -31.958
flat angles C4'-P-C4' energy: -26.252
flat angles P-C4'-P energy: -17.089
tors. eta vs tors. theta energy: -29.497
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: 4, replica: 3
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -323.898083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.898083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.676730 (E_RNA)
where:
Base-Base interactions energy: -213.976
where: short stacking energy: -78.407
Base-Backbone interact. energy: -0.787
local terms energy: -109.914528
where:
bonds (distance) C4'-P energy: -23.090
bonds (distance) P-C4' energy: -30.197
flat angles C4'-P-C4' energy: -26.434
flat angles P-C4'-P energy: -17.346
tors. eta vs tors. theta energy: -12.848
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -320.929526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.929526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.721000 (E_RNA)
where:
Base-Base interactions energy: -231.329
where: short stacking energy: -102.960
Base-Backbone interact. energy: 0.532
local terms energy: -96.923800
where:
bonds (distance) C4'-P energy: -25.350
bonds (distance) P-C4' energy: -21.325
flat angles C4'-P-C4' energy: -24.801
flat angles P-C4'-P energy: -10.123
tors. eta vs tors. theta energy: -15.325
Dist. restrs. and SS energy: 6.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -313.089055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.089055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.358298 (E_RNA)
where:
Base-Base interactions energy: -201.406
where: short stacking energy: -87.408
Base-Backbone interact. energy: -0.811
local terms energy: -111.140887
where:
bonds (distance) C4'-P energy: -21.511
bonds (distance) P-C4' energy: -23.572
flat angles C4'-P-C4' energy: -22.016
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -22.550
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -289.881911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.881911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.413692 (E_RNA)
where:
Base-Base interactions energy: -187.978
where: short stacking energy: -86.146
Base-Backbone interact. energy: -3.059
local terms energy: -99.376535
where:
bonds (distance) C4'-P energy: -15.837
bonds (distance) P-C4' energy: -32.170
flat angles C4'-P-C4' energy: -25.652
flat angles P-C4'-P energy: -11.893
tors. eta vs tors. theta energy: -13.824
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -266.027371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.027371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.954946 (E_RNA)
where:
Base-Base interactions energy: -162.377
where: short stacking energy: -66.249
Base-Backbone interact. energy: -1.498
local terms energy: -105.080413
where:
bonds (distance) C4'-P energy: -23.514
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -23.726
flat angles P-C4'-P energy: -17.764
tors. eta vs tors. theta energy: -13.029
Dist. restrs. and SS energy: 2.928 (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: 7
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -424.018742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.018742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.624067 (E_RNA)
where:
Base-Base interactions energy: -292.796
where: short stacking energy: -124.684
Base-Backbone interact. energy: 0.968
local terms energy: -133.128566
where:
bonds (distance) C4'-P energy: -24.772
bonds (distance) P-C4' energy: -31.423
flat angles C4'-P-C4' energy: -27.876
flat angles P-C4'-P energy: -20.813
tors. eta vs tors. theta energy: -28.244
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -429.832198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.832198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.265548 (E_RNA)
where:
Base-Base interactions energy: -297.246
where: short stacking energy: -123.428
Base-Backbone interact. energy: -0.330
local terms energy: -133.316437
where:
bonds (distance) C4'-P energy: -24.402
bonds (distance) P-C4' energy: -26.492
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -30.218
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -385.806858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.806858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.511000 (E_RNA)
where:
Base-Base interactions energy: -259.490
where: short stacking energy: -111.669
Base-Backbone interact. energy: -0.201
local terms energy: -126.820220
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -24.450
flat angles C4'-P-C4' energy: -26.964
flat angles P-C4'-P energy: -17.168
tors. eta vs tors. theta energy: -31.721
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: 4, replica: 3
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -334.453920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.453920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.059375 (E_RNA)
where:
Base-Base interactions energy: -223.866
where: short stacking energy: -90.607
Base-Backbone interact. energy: -0.440
local terms energy: -110.753646
where:
bonds (distance) C4'-P energy: -27.503
bonds (distance) P-C4' energy: -27.810
flat angles C4'-P-C4' energy: -22.547
flat angles P-C4'-P energy: -16.476
tors. eta vs tors. theta energy: -16.417
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -291.582485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.582485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.180463 (E_RNA)
where:
Base-Base interactions energy: -190.175
where: short stacking energy: -83.161
Base-Backbone interact. energy: -1.243
local terms energy: -102.762128
where:
bonds (distance) C4'-P energy: -21.599
bonds (distance) P-C4' energy: -21.961
flat angles C4'-P-C4' energy: -24.910
flat angles P-C4'-P energy: -16.308
tors. eta vs tors. theta energy: -17.984
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: 1
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -321.645797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.645797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.532216 (E_RNA)
where:
Base-Base interactions energy: -205.003
where: short stacking energy: -90.740
Base-Backbone interact. energy: -0.521
local terms energy: -120.008313
where:
bonds (distance) C4'-P energy: -24.147
bonds (distance) P-C4' energy: -30.809
flat angles C4'-P-C4' energy: -21.940
flat angles P-C4'-P energy: -21.525
tors. eta vs tors. theta energy: -21.589
Dist. restrs. and SS energy: 3.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -283.650064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.650064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.099324 (E_RNA)
where:
Base-Base interactions energy: -189.630
where: short stacking energy: -81.926
Base-Backbone interact. energy: -0.454
local terms energy: -95.016011
where:
bonds (distance) C4'-P energy: -23.184
bonds (distance) P-C4' energy: -21.431
flat angles C4'-P-C4' energy: -17.648
flat angles P-C4'-P energy: -18.293
tors. eta vs tors. theta energy: -14.461
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -301.918666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.918666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.794209 (E_RNA)
where:
Base-Base interactions energy: -200.937
where: short stacking energy: -84.788
Base-Backbone interact. energy: 0.933
local terms energy: -102.790253
where:
bonds (distance) C4'-P energy: -24.631
bonds (distance) P-C4' energy: -26.669
flat angles C4'-P-C4' energy: -17.672
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -15.774
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -426.564989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.564989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.844445 (E_RNA)
where:
Base-Base interactions energy: -288.808
where: short stacking energy: -117.574
Base-Backbone interact. energy: -1.729
local terms energy: -136.307782
where:
bonds (distance) C4'-P energy: -24.000
bonds (distance) P-C4' energy: -29.490
flat angles C4'-P-C4' energy: -32.397
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -28.561
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: 95
Temperature: 0.964286
Total energy: -429.306149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.306149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.113743 (E_RNA)
where:
Base-Base interactions energy: -295.294
where: short stacking energy: -110.243
Base-Backbone interact. energy: -0.588
local terms energy: -134.231988
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -26.057
flat angles C4'-P-C4' energy: -26.894
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -30.665
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -402.386558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.386558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.392298 (E_RNA)
where:
Base-Base interactions energy: -278.152
where: short stacking energy: -121.337
Base-Backbone interact. energy: 0.698
local terms energy: -128.937648
where:
bonds (distance) C4'-P energy: -21.252
bonds (distance) P-C4' energy: -30.080
flat angles C4'-P-C4' energy: -20.700
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -35.503
Dist. restrs. and SS energy: 4.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -346.656363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.656363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.860543 (E_RNA)
where:
Base-Base interactions energy: -224.060
where: short stacking energy: -89.995
Base-Backbone interact. energy: -2.089
local terms energy: -124.710752
where:
bonds (distance) C4'-P energy: -30.041
bonds (distance) P-C4' energy: -22.863
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -23.051
Dist. restrs. and SS energy: 4.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -292.083752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.083752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.140604 (E_RNA)
where:
Base-Base interactions energy: -192.742
where: short stacking energy: -88.543
Base-Backbone interact. energy: 0.561
local terms energy: -102.959561
where:
bonds (distance) C4'-P energy: -18.114
bonds (distance) P-C4' energy: -23.272
flat angles C4'-P-C4' energy: -26.759
flat angles P-C4'-P energy: -14.419
tors. eta vs tors. theta energy: -20.396
Dist. restrs. and SS energy: 3.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -319.045913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.045913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.805652 (E_RNA)
where:
Base-Base interactions energy: -218.353
where: short stacking energy: -94.629
Base-Backbone interact. energy: -0.837
local terms energy: -104.615534
where:
bonds (distance) C4'-P energy: -27.173
bonds (distance) P-C4' energy: -26.111
flat angles C4'-P-C4' energy: -16.974
flat angles P-C4'-P energy: -11.963
tors. eta vs tors. theta energy: -22.394
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: 7, replica: 6
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -291.524804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.524804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.544065 (E_RNA)
where:
Base-Base interactions energy: -187.114
where: short stacking energy: -85.164
Base-Backbone interact. energy: -0.834
local terms energy: -105.595772
where:
bonds (distance) C4'-P energy: -27.798
bonds (distance) P-C4' energy: -23.000
flat angles C4'-P-C4' energy: -19.923
flat angles P-C4'-P energy: -11.725
tors. eta vs tors. theta energy: -23.150
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -285.986834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.986834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.742177 (E_RNA)
where:
Base-Base interactions energy: -188.858
where: short stacking energy: -70.445
Base-Backbone interact. energy: -0.578
local terms energy: -97.306497
where:
bonds (distance) C4'-P energy: -15.547
bonds (distance) P-C4' energy: -25.051
flat angles C4'-P-C4' energy: -21.723
flat angles P-C4'-P energy: -16.183
tors. eta vs tors. theta energy: -18.801
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -429.809656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.809656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.486212 (E_RNA)
where:
Base-Base interactions energy: -292.251
where: short stacking energy: -120.057
Base-Backbone interact. energy: 0.304
local terms energy: -138.540044
where:
bonds (distance) C4'-P energy: -26.153
bonds (distance) P-C4' energy: -28.243
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -25.945
tors. eta vs tors. theta energy: -26.971
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -397.149129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.149129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.931398 (E_RNA)
where:
Base-Base interactions energy: -277.706
where: short stacking energy: -111.751
Base-Backbone interact. energy: -0.646
local terms energy: -119.578797
where:
bonds (distance) C4'-P energy: -20.861
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -26.057
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -27.177
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -396.655470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.655470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.666578 (E_RNA)
where:
Base-Base interactions energy: -262.902
where: short stacking energy: -109.660
Base-Backbone interact. energy: -1.267
local terms energy: -135.497187
where:
bonds (distance) C4'-P energy: -28.618
bonds (distance) P-C4' energy: -28.021
flat angles C4'-P-C4' energy: -24.738
flat angles P-C4'-P energy: -21.478
tors. eta vs tors. theta energy: -32.641
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: 4, replica: 3
=====================================
Write number: 96
Temperature: 1.092857
Total energy: -338.238623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.238623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.677354 (E_RNA)
where:
Base-Base interactions energy: -228.517
where: short stacking energy: -96.462
Base-Backbone interact. energy: -0.298
local terms energy: -111.862424
where:
bonds (distance) C4'-P energy: -26.638
bonds (distance) P-C4' energy: -18.231
flat angles C4'-P-C4' energy: -28.308
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -18.111
Dist. restrs. and SS energy: 2.439 (S_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: 96
Temperature: 1.157143
Total energy: -317.698664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.698664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.832886 (E_RNA)
where:
Base-Base interactions energy: -220.767
where: short stacking energy: -87.802
Base-Backbone interact. energy: 1.005
local terms energy: -99.071536
where:
bonds (distance) C4'-P energy: -22.557
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -21.154
flat angles P-C4'-P energy: -15.647
tors. eta vs tors. theta energy: -20.598
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -306.430232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.430232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.921274 (E_RNA)
where:
Base-Base interactions energy: -205.468
where: short stacking energy: -90.398
Base-Backbone interact. energy: -0.695
local terms energy: -103.757837
where:
bonds (distance) C4'-P energy: -27.398
bonds (distance) P-C4' energy: -21.383
flat angles C4'-P-C4' energy: -22.576
flat angles P-C4'-P energy: -12.962
tors. eta vs tors. theta energy: -19.439
Dist. restrs. and SS energy: 3.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -284.904769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.904769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.380387 (E_RNA)
where:
Base-Base interactions energy: -197.206
where: short stacking energy: -80.157
Base-Backbone interact. energy: -0.346
local terms energy: -91.829096
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -18.757
flat angles C4'-P-C4' energy: -16.387
flat angles P-C4'-P energy: -9.933
tors. eta vs tors. theta energy: -20.416
Dist. restrs. and SS energy: 4.476 (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: 6
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -276.642680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.642680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.308177 (E_RNA)
where:
Base-Base interactions energy: -189.216
where: short stacking energy: -78.447
Base-Backbone interact. energy: -1.299
local terms energy: -87.793354
where:
bonds (distance) C4'-P energy: -24.394
bonds (distance) P-C4' energy: -16.398
flat angles C4'-P-C4' energy: -14.834
flat angles P-C4'-P energy: -16.564
tors. eta vs tors. theta energy: -15.603
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: 1, replica: 7
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -435.902348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.902348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.805053 (E_RNA)
where:
Base-Base interactions energy: -295.525
where: short stacking energy: -117.485
Base-Backbone interact. energy: -2.042
local terms energy: -139.237962
where:
bonds (distance) C4'-P energy: -23.925
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -32.506
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -404.452213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.452213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.915807 (E_RNA)
where:
Base-Base interactions energy: -266.979
where: short stacking energy: -107.455
Base-Backbone interact. energy: -1.295
local terms energy: -136.641161
where:
bonds (distance) C4'-P energy: -29.625
bonds (distance) P-C4' energy: -28.555
flat angles C4'-P-C4' energy: -28.008
flat angles P-C4'-P energy: -18.132
tors. eta vs tors. theta energy: -32.321
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -391.371087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.371087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.595086 (E_RNA)
where:
Base-Base interactions energy: -279.151
where: short stacking energy: -115.640
Base-Backbone interact. energy: -2.435
local terms energy: -111.008482
where:
bonds (distance) C4'-P energy: -21.084
bonds (distance) P-C4' energy: -26.501
flat angles C4'-P-C4' energy: -21.226
flat angles P-C4'-P energy: -15.114
tors. eta vs tors. theta energy: -27.084
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -319.706447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.706447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.264755 (E_RNA)
where:
Base-Base interactions energy: -209.997
where: short stacking energy: -84.085
Base-Backbone interact. energy: -2.682
local terms energy: -108.585988
where:
bonds (distance) C4'-P energy: -24.581
bonds (distance) P-C4' energy: -27.367
flat angles C4'-P-C4' energy: -17.152
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -17.251
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -335.299937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.299937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.753873 (E_RNA)
where:
Base-Base interactions energy: -228.473
where: short stacking energy: -95.172
Base-Backbone interact. energy: -0.280
local terms energy: -110.000757
where:
bonds (distance) C4'-P energy: -30.717
bonds (distance) P-C4' energy: -16.752
flat angles C4'-P-C4' energy: -29.487
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -17.084
Dist. restrs. and SS energy: 3.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -312.855551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.855551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.838289 (E_RNA)
where:
Base-Base interactions energy: -216.772
where: short stacking energy: -98.277
Base-Backbone interact. energy: -0.239
local terms energy: -97.826432
where:
bonds (distance) C4'-P energy: -18.894
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -23.693
flat angles P-C4'-P energy: -11.320
tors. eta vs tors. theta energy: -20.386
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -296.156060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.156060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.662254 (E_RNA)
where:
Base-Base interactions energy: -186.936
where: short stacking energy: -69.060
Base-Backbone interact. energy: -1.460
local terms energy: -109.265675
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -23.206
flat angles C4'-P-C4' energy: -19.240
flat angles P-C4'-P energy: -22.881
tors. eta vs tors. theta energy: -20.195
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -261.392360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.392360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.053400 (E_RNA)
where:
Base-Base interactions energy: -173.019
where: short stacking energy: -64.080
Base-Backbone interact. energy: 0.250
local terms energy: -91.284768
where:
bonds (distance) C4'-P energy: -24.295
bonds (distance) P-C4' energy: -21.863
flat angles C4'-P-C4' energy: -20.545
flat angles P-C4'-P energy: -15.569
tors. eta vs tors. theta energy: -9.012
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: 1, replica: 7
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -448.502818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.502818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.280487 (E_RNA)
where:
Base-Base interactions energy: -303.307
where: short stacking energy: -126.394
Base-Backbone interact. energy: -4.039
local terms energy: -141.934156
where:
bonds (distance) C4'-P energy: -30.013
bonds (distance) P-C4' energy: -27.468
flat angles C4'-P-C4' energy: -28.414
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -33.393
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -419.247023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.247023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.813148 (E_RNA)
where:
Base-Base interactions energy: -289.439
where: short stacking energy: -107.197
Base-Backbone interact. energy: -0.545
local terms energy: -129.828944
where:
bonds (distance) C4'-P energy: -23.918
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -30.051
flat angles P-C4'-P energy: -13.578
tors. eta vs tors. theta energy: -33.735
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -385.041614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.041614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.466970 (E_RNA)
where:
Base-Base interactions energy: -258.807
where: short stacking energy: -104.652
Base-Backbone interact. energy: -2.036
local terms energy: -127.671552
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -25.696
flat angles C4'-P-C4' energy: -27.526
flat angles P-C4'-P energy: -19.962
tors. eta vs tors. theta energy: -30.007
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -340.643435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.643435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.084251 (E_RNA)
where:
Base-Base interactions energy: -217.177
where: short stacking energy: -103.241
Base-Backbone interact. energy: -1.230
local terms energy: -124.678124
where:
bonds (distance) C4'-P energy: -24.544
bonds (distance) P-C4' energy: -27.747
flat angles C4'-P-C4' energy: -24.589
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -25.984
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: 5, replica: 1
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -361.106723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.106723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.479531 (E_RNA)
where:
Base-Base interactions energy: -236.020
where: short stacking energy: -107.835
Base-Backbone interact. energy: 0.076
local terms energy: -129.535345
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -29.758
flat angles C4'-P-C4' energy: -25.305
flat angles P-C4'-P energy: -18.511
tors. eta vs tors. theta energy: -29.098
Dist. restrs. and SS energy: 4.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -289.019075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.019075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.283725 (E_RNA)
where:
Base-Base interactions energy: -185.940
where: short stacking energy: -79.009
Base-Backbone interact. energy: -0.429
local terms energy: -104.914649
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -22.681
flat angles C4'-P-C4' energy: -18.736
flat angles P-C4'-P energy: -17.518
tors. eta vs tors. theta energy: -20.035
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: 7, replica: 6
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -286.657900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.657900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.096998 (E_RNA)
where:
Base-Base interactions energy: -194.605
where: short stacking energy: -79.070
Base-Backbone interact. energy: -0.294
local terms energy: -96.197715
where:
bonds (distance) C4'-P energy: -24.932
bonds (distance) P-C4' energy: -25.816
flat angles C4'-P-C4' energy: -22.246
flat angles P-C4'-P energy: -13.204
tors. eta vs tors. theta energy: -10.000
Dist. restrs. and SS energy: 4.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -286.248213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.248213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.364603 (E_RNA)
where:
Base-Base interactions energy: -194.623
where: short stacking energy: -77.851
Base-Backbone interact. energy: -1.192
local terms energy: -91.549175
where:
bonds (distance) C4'-P energy: -20.836
bonds (distance) P-C4' energy: -21.697
flat angles C4'-P-C4' energy: -22.807
flat angles P-C4'-P energy: -10.829
tors. eta vs tors. theta energy: -15.380
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: 1, replica: 7
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -432.395678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.395678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.661766 (E_RNA)
where:
Base-Base interactions energy: -293.011
where: short stacking energy: -126.580
Base-Backbone interact. energy: -2.027
local terms energy: -137.624536
where:
bonds (distance) C4'-P energy: -25.339
bonds (distance) P-C4' energy: -30.087
flat angles C4'-P-C4' energy: -28.797
flat angles P-C4'-P energy: -15.701
tors. eta vs tors. theta energy: -37.701
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -429.354194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.354194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.956238 (E_RNA)
where:
Base-Base interactions energy: -294.131
where: short stacking energy: -119.587
Base-Backbone interact. energy: -3.368
local terms energy: -132.457623
where:
bonds (distance) C4'-P energy: -27.309
bonds (distance) P-C4' energy: -26.231
flat angles C4'-P-C4' energy: -30.345
flat angles P-C4'-P energy: -20.994
tors. eta vs tors. theta energy: -27.578
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -389.012026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.012026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.450800 (E_RNA)
where:
Base-Base interactions energy: -263.377
where: short stacking energy: -107.944
Base-Backbone interact. energy: -1.135
local terms energy: -124.939720
where:
bonds (distance) C4'-P energy: -25.408
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -28.370
flat angles P-C4'-P energy: -15.839
tors. eta vs tors. theta energy: -27.644
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -360.438165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.438165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.260177 (E_RNA)
where:
Base-Base interactions energy: -250.266
where: short stacking energy: -107.459
Base-Backbone interact. energy: 0.870
local terms energy: -111.863841
where:
bonds (distance) C4'-P energy: -25.921
bonds (distance) P-C4' energy: -21.737
flat angles C4'-P-C4' energy: -25.582
flat angles P-C4'-P energy: -17.530
tors. eta vs tors. theta energy: -21.094
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -298.043878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.043878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.460472 (E_RNA)
where:
Base-Base interactions energy: -198.279
where: short stacking energy: -75.825
Base-Backbone interact. energy: -1.457
local terms energy: -100.724474
where:
bonds (distance) C4'-P energy: -21.908
bonds (distance) P-C4' energy: -23.900
flat angles C4'-P-C4' energy: -21.106
flat angles P-C4'-P energy: -19.647
tors. eta vs tors. theta energy: -14.163
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -290.950707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.950707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.387861 (E_RNA)
where:
Base-Base interactions energy: -191.034
where: short stacking energy: -87.653
Base-Backbone interact. energy: 1.546
local terms energy: -104.900175
where:
bonds (distance) C4'-P energy: -25.856
bonds (distance) P-C4' energy: -25.629
flat angles C4'-P-C4' energy: -20.164
flat angles P-C4'-P energy: -12.942
tors. eta vs tors. theta energy: -20.309
Dist. restrs. and SS energy: 3.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -266.591984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.591984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.117002 (E_RNA)
where:
Base-Base interactions energy: -174.812
where: short stacking energy: -75.833
Base-Backbone interact. energy: -0.408
local terms energy: -92.896760
where:
bonds (distance) C4'-P energy: -21.060
bonds (distance) P-C4' energy: -22.434
flat angles C4'-P-C4' energy: -26.713
flat angles P-C4'-P energy: -9.397
tors. eta vs tors. theta energy: -13.293
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: 8, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -281.740586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.740586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.913046 (E_RNA)
where:
Base-Base interactions energy: -184.349
where: short stacking energy: -86.165
Base-Backbone interact. energy: -0.638
local terms energy: -100.925548
where:
bonds (distance) C4'-P energy: -19.860
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -21.809
flat angles P-C4'-P energy: -17.698
tors. eta vs tors. theta energy: -15.064
Dist. restrs. and SS energy: 4.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -431.385947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.385947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.771107 (E_RNA)
where:
Base-Base interactions energy: -297.041
where: short stacking energy: -115.400
Base-Backbone interact. energy: -0.058
local terms energy: -134.672393
where:
bonds (distance) C4'-P energy: -27.645
bonds (distance) P-C4' energy: -26.298
flat angles C4'-P-C4' energy: -34.419
flat angles P-C4'-P energy: -16.788
tors. eta vs tors. theta energy: -29.524
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -444.347356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.347356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.898318 (E_RNA)
where:
Base-Base interactions energy: -299.402
where: short stacking energy: -135.887
Base-Backbone interact. energy: -1.466
local terms energy: -144.029654
where:
bonds (distance) C4'-P energy: -26.295
bonds (distance) P-C4' energy: -28.021
flat angles C4'-P-C4' energy: -28.282
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -38.148
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: 1
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -375.957688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.957688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.181301 (E_RNA)
where:
Base-Base interactions energy: -258.530
where: short stacking energy: -105.715
Base-Backbone interact. energy: -0.232
local terms energy: -122.419284
where:
bonds (distance) C4'-P energy: -22.171
bonds (distance) P-C4' energy: -24.816
flat angles C4'-P-C4' energy: -28.993
flat angles P-C4'-P energy: -19.269
tors. eta vs tors. theta energy: -27.171
Dist. restrs. and SS energy: 5.224 (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: 4
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -378.481582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.481582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.823883 (E_RNA)
where:
Base-Base interactions energy: -250.617
where: short stacking energy: -104.575
Base-Backbone interact. energy: -2.266
local terms energy: -128.940242
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -25.743
flat angles C4'-P-C4' energy: -27.871
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -25.735
Dist. restrs. and SS energy: 3.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -296.492727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.492727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.479869 (E_RNA)
where:
Base-Base interactions energy: -186.366
where: short stacking energy: -71.487
Base-Backbone interact. energy: -1.575
local terms energy: -110.538552
where:
bonds (distance) C4'-P energy: -22.411
bonds (distance) P-C4' energy: -27.826
flat angles C4'-P-C4' energy: -27.617
flat angles P-C4'-P energy: -21.305
tors. eta vs tors. theta energy: -11.380
Dist. restrs. and SS energy: 1.987 (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: 100
Temperature: 1.221429
Total energy: -329.358158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.358158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.774735 (E_RNA)
where:
Base-Base interactions energy: -210.161
where: short stacking energy: -91.359
Base-Backbone interact. energy: -0.893
local terms energy: -119.721389
where:
bonds (distance) C4'-P energy: -17.956
bonds (distance) P-C4' energy: -23.840
flat angles C4'-P-C4' energy: -33.869
flat angles P-C4'-P energy: -16.965
tors. eta vs tors. theta energy: -27.091
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -300.763455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.763455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.040811 (E_RNA)
where:
Base-Base interactions energy: -201.919
where: short stacking energy: -94.159
Base-Backbone interact. energy: -1.038
local terms energy: -100.517146
where:
bonds (distance) C4'-P energy: -19.993
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -28.740
flat angles P-C4'-P energy: -4.623
tors. eta vs tors. theta energy: -21.653
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -265.334648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.334648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.622161 (E_RNA)
where:
Base-Base interactions energy: -165.261
where: short stacking energy: -81.770
Base-Backbone interact. energy: -0.283
local terms energy: -102.078030
where:
bonds (distance) C4'-P energy: -18.834
bonds (distance) P-C4' energy: -25.823
flat angles C4'-P-C4' energy: -25.822
flat angles P-C4'-P energy: -13.471
tors. eta vs tors. theta energy: -18.127
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: 1, replica: 2
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -427.648487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.648487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.695227 (E_RNA)
where:
Base-Base interactions energy: -286.644
where: short stacking energy: -112.465
Base-Backbone interact. energy: -0.263
local terms energy: -141.788236
where:
bonds (distance) C4'-P energy: -31.706
bonds (distance) P-C4' energy: -32.394
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -20.848
tors. eta vs tors. theta energy: -26.202
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -420.897668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.897668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.527219 (E_RNA)
where:
Base-Base interactions energy: -292.405
where: short stacking energy: -126.383
Base-Backbone interact. energy: -0.178
local terms energy: -128.944091
where:
bonds (distance) C4'-P energy: -24.365
bonds (distance) P-C4' energy: -29.125
flat angles C4'-P-C4' energy: -24.992
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -30.754
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -354.060354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.060354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.797810 (E_RNA)
where:
Base-Base interactions energy: -235.420
where: short stacking energy: -94.438
Base-Backbone interact. energy: -0.208
local terms energy: -119.170510
where:
bonds (distance) C4'-P energy: -30.735
bonds (distance) P-C4' energy: -23.373
flat angles C4'-P-C4' energy: -27.078
flat angles P-C4'-P energy: -14.855
tors. eta vs tors. theta energy: -23.130
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -366.351842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.351842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.266399 (E_RNA)
where:
Base-Base interactions energy: -243.881
where: short stacking energy: -100.464
Base-Backbone interact. energy: -1.965
local terms energy: -123.420230
where:
bonds (distance) C4'-P energy: -23.127
bonds (distance) P-C4' energy: -27.478
flat angles C4'-P-C4' energy: -22.315
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -31.027
Dist. restrs. and SS energy: 2.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -301.789811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.789811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.307563 (E_RNA)
where:
Base-Base interactions energy: -197.894
where: short stacking energy: -72.362
Base-Backbone interact. energy: -0.792
local terms energy: -105.622387
where:
bonds (distance) C4'-P energy: -22.055
bonds (distance) P-C4' energy: -25.163
flat angles C4'-P-C4' energy: -28.575
flat angles P-C4'-P energy: -19.581
tors. eta vs tors. theta energy: -10.248
Dist. restrs. and SS energy: 2.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -283.393327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.393327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.230520 (E_RNA)
where:
Base-Base interactions energy: -184.248
where: short stacking energy: -78.932
Base-Backbone interact. energy: -0.010
local terms energy: -103.263708
where:
bonds (distance) C4'-P energy: -19.251
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -22.579
flat angles P-C4'-P energy: -17.235
tors. eta vs tors. theta energy: -14.456
Dist. restrs. and SS energy: 2.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -318.393831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.393831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.091148 (E_RNA)
where:
Base-Base interactions energy: -204.162
where: short stacking energy: -88.669
Base-Backbone interact. energy: -2.449
local terms energy: -114.506184
where:
bonds (distance) C4'-P energy: -24.909
bonds (distance) P-C4' energy: -23.775
flat angles C4'-P-C4' energy: -24.840
flat angles P-C4'-P energy: -16.205
tors. eta vs tors. theta energy: -24.777
Dist. restrs. and SS energy: 2.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -280.993341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.993341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.956969 (E_RNA)
where:
Base-Base interactions energy: -182.337
where: short stacking energy: -81.890
Base-Backbone interact. energy: -0.807
local terms energy: -99.813064
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -32.036
flat angles C4'-P-C4' energy: -12.805
flat angles P-C4'-P energy: -14.989
tors. eta vs tors. theta energy: -14.224
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: 1, replica: 7
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -431.242638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.242638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.711898 (E_RNA)
where:
Base-Base interactions energy: -286.320
where: short stacking energy: -119.835
Base-Backbone interact. energy: -0.299
local terms energy: -145.092322
where:
bonds (distance) C4'-P energy: -30.053
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -30.411
flat angles P-C4'-P energy: -25.747
tors. eta vs tors. theta energy: -30.502
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: 2, replica: 2
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -431.808884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.808884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.889363 (E_RNA)
where:
Base-Base interactions energy: -301.443
where: short stacking energy: -119.131
Base-Backbone interact. energy: -0.756
local terms energy: -130.690728
where:
bonds (distance) C4'-P energy: -24.335
bonds (distance) P-C4' energy: -29.546
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -17.477
tors. eta vs tors. theta energy: -31.233
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: 102
Temperature: 1.028571
Total energy: -373.392316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.392316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.370640 (E_RNA)
where:
Base-Base interactions energy: -244.235
where: short stacking energy: -113.892
Base-Backbone interact. energy: -0.335
local terms energy: -132.222837
where:
bonds (distance) C4'-P energy: -26.509
bonds (distance) P-C4' energy: -23.116
flat angles C4'-P-C4' energy: -28.071
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -30.853
Dist. restrs. and SS energy: 2.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -335.010434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.010434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.710850 (E_RNA)
where:
Base-Base interactions energy: -218.673
where: short stacking energy: -90.514
Base-Backbone interact. energy: 0.269
local terms energy: -118.306969
where:
bonds (distance) C4'-P energy: -22.651
bonds (distance) P-C4' energy: -25.650
flat angles C4'-P-C4' energy: -27.132
flat angles P-C4'-P energy: -18.252
tors. eta vs tors. theta energy: -24.622
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -307.232987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.232987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.182658 (E_RNA)
where:
Base-Base interactions energy: -214.774
where: short stacking energy: -97.293
Base-Backbone interact. energy: -0.019
local terms energy: -99.671449
where:
bonds (distance) C4'-P energy: -15.516
bonds (distance) P-C4' energy: -24.824
flat angles C4'-P-C4' energy: -25.034
flat angles P-C4'-P energy: -13.920
tors. eta vs tors. theta energy: -20.376
Dist. restrs. and SS energy: 4.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -305.750440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.750440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.025315 (E_RNA)
where:
Base-Base interactions energy: -196.157
where: short stacking energy: -81.190
Base-Backbone interact. energy: -1.258
local terms energy: -108.609457
where:
bonds (distance) C4'-P energy: -23.197
bonds (distance) P-C4' energy: -23.422
flat angles C4'-P-C4' energy: -29.432
flat angles P-C4'-P energy: -18.529
tors. eta vs tors. theta energy: -14.030
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -290.217564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.217564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.768881 (E_RNA)
where:
Base-Base interactions energy: -190.207
where: short stacking energy: -82.566
Base-Backbone interact. energy: 0.674
local terms energy: -102.235549
where:
bonds (distance) C4'-P energy: -19.118
bonds (distance) P-C4' energy: -30.144
flat angles C4'-P-C4' energy: -26.267
flat angles P-C4'-P energy: -12.507
tors. eta vs tors. theta energy: -14.200
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: 8, replica: 3
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -306.670080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.670080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.656441 (E_RNA)
where:
Base-Base interactions energy: -217.224
where: short stacking energy: -87.461
Base-Backbone interact. energy: -0.089
local terms energy: -91.505941
where:
bonds (distance) C4'-P energy: -12.787
bonds (distance) P-C4' energy: -26.895
flat angles C4'-P-C4' energy: -22.155
flat angles P-C4'-P energy: -9.441
tors. eta vs tors. theta energy: -20.228
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -440.387227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.387227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.426684 (E_RNA)
where:
Base-Base interactions energy: -298.982
where: short stacking energy: -124.381
Base-Backbone interact. energy: -1.593
local terms energy: -139.852062
where:
bonds (distance) C4'-P energy: -24.666
bonds (distance) P-C4' energy: -29.040
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -18.186
tors. eta vs tors. theta energy: -37.607
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -441.026056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.026056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.683590 (E_RNA)
where:
Base-Base interactions energy: -304.289
where: short stacking energy: -122.376
Base-Backbone interact. energy: -0.958
local terms energy: -137.436705
where:
bonds (distance) C4'-P energy: -31.137
bonds (distance) P-C4' energy: -29.579
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -13.362
tors. eta vs tors. theta energy: -32.929
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -351.294558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.294558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.692235 (E_RNA)
where:
Base-Base interactions energy: -244.940
where: short stacking energy: -111.790
Base-Backbone interact. energy: -1.672
local terms energy: -107.527320
where:
bonds (distance) C4'-P energy: -26.493
bonds (distance) P-C4' energy: -24.518
flat angles C4'-P-C4' energy: -18.786
flat angles P-C4'-P energy: -10.220
tors. eta vs tors. theta energy: -27.510
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -340.888509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.888509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.673112 (E_RNA)
where:
Base-Base interactions energy: -223.029
where: short stacking energy: -92.381
Base-Backbone interact. energy: -1.173
local terms energy: -118.470781
where:
bonds (distance) C4'-P energy: -27.063
bonds (distance) P-C4' energy: -26.093
flat angles C4'-P-C4' energy: -22.209
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -19.742
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: 8
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -322.953747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.953747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.870736 (E_RNA)
where:
Base-Base interactions energy: -209.236
where: short stacking energy: -79.801
Base-Backbone interact. energy: -0.623
local terms energy: -116.011549
where:
bonds (distance) C4'-P energy: -22.940
bonds (distance) P-C4' energy: -27.662
flat angles C4'-P-C4' energy: -29.305
flat angles P-C4'-P energy: -16.483
tors. eta vs tors. theta energy: -19.621
Dist. restrs. and SS energy: 2.917 (S_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: 103
Temperature: 1.221429
Total energy: -289.730147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.730147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.387318 (E_RNA)
where:
Base-Base interactions energy: -204.493
where: short stacking energy: -88.774
Base-Backbone interact. energy: 0.015
local terms energy: -87.909690
where:
bonds (distance) C4'-P energy: -21.022
bonds (distance) P-C4' energy: -27.987
flat angles C4'-P-C4' energy: -24.891
flat angles P-C4'-P energy: -2.085
tors. eta vs tors. theta energy: -11.925
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: 7, replica: 5
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -279.896685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.896685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.107631 (E_RNA)
where:
Base-Base interactions energy: -186.912
where: short stacking energy: -73.485
Base-Backbone interact. energy: -0.609
local terms energy: -93.586649
where:
bonds (distance) C4'-P energy: -18.552
bonds (distance) P-C4' energy: -23.913
flat angles C4'-P-C4' energy: -24.353
flat angles P-C4'-P energy: -13.416
tors. eta vs tors. theta energy: -13.352
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -292.215315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.215315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.476596 (E_RNA)
where:
Base-Base interactions energy: -201.211
where: short stacking energy: -68.564
Base-Backbone interact. energy: -1.170
local terms energy: -91.246585
where:
bonds (distance) C4'-P energy: -18.997
bonds (distance) P-C4' energy: -16.769
flat angles C4'-P-C4' energy: -27.066
flat angles P-C4'-P energy: -13.549
tors. eta vs tors. theta energy: -14.866
Dist. restrs. and SS energy: 1.261 (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: 2
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -435.296044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.296044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.258234 (E_RNA)
where:
Base-Base interactions energy: -312.382
where: short stacking energy: -122.556
Base-Backbone interact. energy: 1.002
local terms energy: -125.878298
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -26.323
flat angles P-C4'-P energy: -13.418
tors. eta vs tors. theta energy: -34.365
Dist. restrs. and SS energy: 1.962 (S_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: 104
Temperature: 0.964286
Total energy: -428.097278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.097278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.729767 (E_RNA)
where:
Base-Base interactions energy: -284.451
where: short stacking energy: -123.156
Base-Backbone interact. energy: -1.163
local terms energy: -143.116474
where:
bonds (distance) C4'-P energy: -26.779
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -29.940
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -35.318
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 104
Temperature: 1.028571
Total energy: -361.345941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.345941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.276911 (E_RNA)
where:
Base-Base interactions energy: -234.669
where: short stacking energy: -95.540
Base-Backbone interact. energy: -0.297
local terms energy: -127.311073
where:
bonds (distance) C4'-P energy: -25.852
bonds (distance) P-C4' energy: -26.628
flat angles C4'-P-C4' energy: -31.152
flat angles P-C4'-P energy: -17.265
tors. eta vs tors. theta energy: -26.414
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -358.701146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.701146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.229424 (E_RNA)
where:
Base-Base interactions energy: -242.892
where: short stacking energy: -108.093
Base-Backbone interact. energy: -1.651
local terms energy: -120.378886
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -26.007
flat angles P-C4'-P energy: -17.407
tors. eta vs tors. theta energy: -25.770
Dist. restrs. and SS energy: 5.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -333.029409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.029409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.671906 (E_RNA)
where:
Base-Base interactions energy: -219.475
where: short stacking energy: -96.994
Base-Backbone interact. energy: -3.794
local terms energy: -112.402454
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -28.924
flat angles C4'-P-C4' energy: -23.112
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -20.315
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: 6, replica: 8
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -305.573911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.573911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.665270 (E_RNA)
where:
Base-Base interactions energy: -206.212
where: short stacking energy: -81.038
Base-Backbone interact. energy: -1.162
local terms energy: -101.290719
where:
bonds (distance) C4'-P energy: -14.797
bonds (distance) P-C4' energy: -24.525
flat angles C4'-P-C4' energy: -23.864
flat angles P-C4'-P energy: -18.809
tors. eta vs tors. theta energy: -19.296
Dist. restrs. and SS energy: 3.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -302.579114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.579114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.157389 (E_RNA)
where:
Base-Base interactions energy: -195.749
where: short stacking energy: -89.444
Base-Backbone interact. energy: -0.412
local terms energy: -110.996193
where:
bonds (distance) C4'-P energy: -19.905
bonds (distance) P-C4' energy: -25.780
flat angles C4'-P-C4' energy: -26.844
flat angles P-C4'-P energy: -16.576
tors. eta vs tors. theta energy: -21.892
Dist. restrs. and SS energy: 4.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -268.177661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.177661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.831741 (E_RNA)
where:
Base-Base interactions energy: -184.111
where: short stacking energy: -71.853
Base-Backbone interact. energy: -0.600
local terms energy: -84.120427
where:
bonds (distance) C4'-P energy: -17.031
bonds (distance) P-C4' energy: -22.806
flat angles C4'-P-C4' energy: -21.110
flat angles P-C4'-P energy: -15.453
tors. eta vs tors. theta energy: -7.721
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: 1, replica: 2
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -443.753722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.753722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.674593 (E_RNA)
where:
Base-Base interactions energy: -301.083
where: short stacking energy: -122.768
Base-Backbone interact. energy: -1.133
local terms energy: -143.459297
where:
bonds (distance) C4'-P energy: -29.968
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -30.725
flat angles P-C4'-P energy: -19.359
tors. eta vs tors. theta energy: -33.463
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -414.856654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.856654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.112249 (E_RNA)
where:
Base-Base interactions energy: -277.220
where: short stacking energy: -120.108
Base-Backbone interact. energy: -0.896
local terms energy: -137.996343
where:
bonds (distance) C4'-P energy: -27.623
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -28.571
flat angles P-C4'-P energy: -15.056
tors. eta vs tors. theta energy: -37.409
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: 3, replica: 4
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -355.015305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.015305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.544625 (E_RNA)
where:
Base-Base interactions energy: -237.711
where: short stacking energy: -95.766
Base-Backbone interact. energy: 0.669
local terms energy: -119.502679
where:
bonds (distance) C4'-P energy: -23.815
bonds (distance) P-C4' energy: -29.261
flat angles C4'-P-C4' energy: -22.396
flat angles P-C4'-P energy: -20.654
tors. eta vs tors. theta energy: -23.377
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -343.397043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.397043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.418879 (E_RNA)
where:
Base-Base interactions energy: -227.853
where: short stacking energy: -95.164
Base-Backbone interact. energy: -1.200
local terms energy: -117.181785
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -28.369
flat angles C4'-P-C4' energy: -26.724
flat angles P-C4'-P energy: -16.547
tors. eta vs tors. theta energy: -19.553
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -303.654633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.654633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.044751 (E_RNA)
where:
Base-Base interactions energy: -194.810
where: short stacking energy: -95.807
Base-Backbone interact. energy: -0.033
local terms energy: -111.202027
where:
bonds (distance) C4'-P energy: -28.784
bonds (distance) P-C4' energy: -27.495
flat angles C4'-P-C4' energy: -24.265
flat angles P-C4'-P energy: -9.724
tors. eta vs tors. theta energy: -20.934
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -312.581405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.581405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.418398 (E_RNA)
where:
Base-Base interactions energy: -205.723
where: short stacking energy: -99.250
Base-Backbone interact. energy: -0.120
local terms energy: -109.575007
where:
bonds (distance) C4'-P energy: -14.498
bonds (distance) P-C4' energy: -23.018
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -28.047
Dist. restrs. and SS energy: 2.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -282.824656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.824656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.925085 (E_RNA)
where:
Base-Base interactions energy: -197.592
where: short stacking energy: -85.658
Base-Backbone interact. energy: 3.236
local terms energy: -93.568328
where:
bonds (distance) C4'-P energy: -18.526
bonds (distance) P-C4' energy: -25.838
flat angles C4'-P-C4' energy: -19.391
flat angles P-C4'-P energy: -8.646
tors. eta vs tors. theta energy: -21.167
Dist. restrs. and SS energy: 5.100 (S_DIST_RNA)
chem. 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: -251.425567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.425567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.734756 (E_RNA)
where:
Base-Base interactions energy: -173.058
where: short stacking energy: -76.387
Base-Backbone interact. energy: 3.334
local terms energy: -85.010981
where:
bonds (distance) C4'-P energy: -23.217
bonds (distance) P-C4' energy: -21.617
flat angles C4'-P-C4' energy: -21.594
flat angles P-C4'-P energy: -11.083
tors. eta vs tors. theta energy: -7.500
Dist. restrs. and SS energy: 3.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -435.481264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.481264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.342835 (E_RNA)
where:
Base-Base interactions energy: -298.647
where: short stacking energy: -113.200
Base-Backbone interact. energy: -1.742
local terms energy: -136.954167
where:
bonds (distance) C4'-P energy: -28.261
bonds (distance) P-C4' energy: -26.112
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -21.851
tors. eta vs tors. theta energy: -31.924
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: 2, replica: 7
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -418.880586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.880586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.523215 (E_RNA)
where:
Base-Base interactions energy: -291.091
where: short stacking energy: -123.809
Base-Backbone interact. energy: -1.821
local terms energy: -126.611435
where:
bonds (distance) C4'-P energy: -19.901
bonds (distance) P-C4' energy: -29.070
flat angles C4'-P-C4' energy: -23.812
flat angles P-C4'-P energy: -16.783
tors. eta vs tors. theta energy: -37.046
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -351.016403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.016403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.973302 (E_RNA)
where:
Base-Base interactions energy: -229.422
where: short stacking energy: -96.341
Base-Backbone interact. energy: -0.509
local terms energy: -126.042660
where:
bonds (distance) C4'-P energy: -29.598
bonds (distance) P-C4' energy: -30.420
flat angles C4'-P-C4' energy: -27.639
flat angles P-C4'-P energy: -16.097
tors. eta vs tors. theta energy: -22.288
Dist. restrs. and SS energy: 4.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -324.420685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.420685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.951385 (E_RNA)
where:
Base-Base interactions energy: -218.479
where: short stacking energy: -91.930
Base-Backbone interact. energy: -1.160
local terms energy: -106.312635
where:
bonds (distance) C4'-P energy: -19.260
bonds (distance) P-C4' energy: -25.610
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -19.176
tors. eta vs tors. theta energy: -14.916
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: 3
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -320.786454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.786454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.740197 (E_RNA)
where:
Base-Base interactions energy: -205.254
where: short stacking energy: -89.261
Base-Backbone interact. energy: -1.044
local terms energy: -118.442077
where:
bonds (distance) C4'-P energy: -28.252
bonds (distance) P-C4' energy: -26.557
flat angles C4'-P-C4' energy: -22.249
flat angles P-C4'-P energy: -20.932
tors. eta vs tors. theta energy: -20.452
Dist. restrs. and SS energy: 3.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -301.825893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.825893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.224449 (E_RNA)
where:
Base-Base interactions energy: -190.007
where: short stacking energy: -107.917
Base-Backbone interact. energy: -0.606
local terms energy: -112.611210
where:
bonds (distance) C4'-P energy: -20.362
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -12.960
tors. eta vs tors. theta energy: -23.995
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: 7, replica: 8
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -292.975958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.975958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.582706 (E_RNA)
where:
Base-Base interactions energy: -191.632
where: short stacking energy: -78.776
Base-Backbone interact. energy: -0.692
local terms energy: -103.258900
where:
bonds (distance) C4'-P energy: -24.063
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -21.210
flat angles P-C4'-P energy: -17.312
tors. eta vs tors. theta energy: -13.078
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: 8, replica: 5
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -271.483183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.483183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.300534 (E_RNA)
where:
Base-Base interactions energy: -172.312
where: short stacking energy: -75.467
Base-Backbone interact. energy: -1.872
local terms energy: -100.116500
where:
bonds (distance) C4'-P energy: -21.171
bonds (distance) P-C4' energy: -27.133
flat angles C4'-P-C4' energy: -23.955
flat angles P-C4'-P energy: -16.784
tors. eta vs tors. theta energy: -11.074
Dist. restrs. and SS energy: 2.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -434.129025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.129025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.555053 (E_RNA)
where:
Base-Base interactions energy: -296.764
where: short stacking energy: -119.847
Base-Backbone interact. energy: -1.649
local terms energy: -137.141427
where:
bonds (distance) C4'-P energy: -26.150
bonds (distance) P-C4' energy: -25.807
flat angles C4'-P-C4' energy: -31.126
flat angles P-C4'-P energy: -21.090
tors. eta vs tors. theta energy: -32.969
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: 107
Temperature: 0.964286
Total energy: -431.446756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.446756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.014151 (E_RNA)
where:
Base-Base interactions energy: -292.969
where: short stacking energy: -123.222
Base-Backbone interact. energy: -1.146
local terms energy: -137.899269
where:
bonds (distance) C4'-P energy: -32.457
bonds (distance) P-C4' energy: -24.419
flat angles C4'-P-C4' energy: -29.741
flat angles P-C4'-P energy: -14.713
tors. eta vs tors. theta energy: -36.568
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -350.354434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.354434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.057234 (E_RNA)
where:
Base-Base interactions energy: -230.837
where: short stacking energy: -99.645
Base-Backbone interact. energy: -1.202
local terms energy: -121.018618
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -31.881
flat angles C4'-P-C4' energy: -24.604
flat angles P-C4'-P energy: -12.322
tors. eta vs tors. theta energy: -28.766
Dist. restrs. and SS energy: 2.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -335.427177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.427177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.797417 (E_RNA)
where:
Base-Base interactions energy: -215.673
where: short stacking energy: -99.580
Base-Backbone interact. energy: 0.318
local terms energy: -120.442328
where:
bonds (distance) C4'-P energy: -24.620
bonds (distance) P-C4' energy: -28.171
flat angles C4'-P-C4' energy: -25.538
flat angles P-C4'-P energy: -16.407
tors. eta vs tors. theta energy: -25.707
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -332.064984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.064984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.665031 (E_RNA)
where:
Base-Base interactions energy: -226.200
where: short stacking energy: -91.488
Base-Backbone interact. energy: -0.215
local terms energy: -108.250257
where:
bonds (distance) C4'-P energy: -16.643
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -25.634
flat angles P-C4'-P energy: -16.922
tors. eta vs tors. theta energy: -25.801
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -297.676844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.676844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.285094 (E_RNA)
where:
Base-Base interactions energy: -196.430
where: short stacking energy: -84.575
Base-Backbone interact. energy: -0.601
local terms energy: -103.254224
where:
bonds (distance) C4'-P energy: -22.931
bonds (distance) P-C4' energy: -25.804
flat angles C4'-P-C4' energy: -27.485
flat angles P-C4'-P energy: -14.402
tors. eta vs tors. theta energy: -12.632
Dist. restrs. and SS energy: 2.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -284.825486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.825486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.227351 (E_RNA)
where:
Base-Base interactions energy: -190.019
where: short stacking energy: -77.897
Base-Backbone interact. energy: -0.161
local terms energy: -95.047164
where:
bonds (distance) C4'-P energy: -22.033
bonds (distance) P-C4' energy: -22.004
flat angles C4'-P-C4' energy: -22.368
flat angles P-C4'-P energy: -15.558
tors. eta vs tors. theta energy: -13.084
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -266.456038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.456038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.664950 (E_RNA)
where:
Base-Base interactions energy: -183.366
where: short stacking energy: -73.662
Base-Backbone interact. energy: -0.557
local terms energy: -85.742107
where:
bonds (distance) C4'-P energy: -24.801
bonds (distance) P-C4' energy: -20.598
flat angles C4'-P-C4' energy: -19.334
flat angles P-C4'-P energy: -4.740
tors. eta vs tors. theta energy: -16.269
Dist. restrs. and SS energy: 3.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -438.474308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.474308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.040653 (E_RNA)
where:
Base-Base interactions energy: -295.742
where: short stacking energy: -121.522
Base-Backbone interact. energy: -0.537
local terms energy: -142.761686
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -26.557
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -22.849
tors. eta vs tors. theta energy: -35.622
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -417.476233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.476233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.140459 (E_RNA)
where:
Base-Base interactions energy: -281.616
where: short stacking energy: -119.364
Base-Backbone interact. energy: 1.918
local terms energy: -139.442574
where:
bonds (distance) C4'-P energy: -26.179
bonds (distance) P-C4' energy: -28.530
flat angles C4'-P-C4' energy: -34.275
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -28.310
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -362.256653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.256653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.781107 (E_RNA)
where:
Base-Base interactions energy: -236.709
where: short stacking energy: -116.287
Base-Backbone interact. energy: -0.369
local terms energy: -127.702811
where:
bonds (distance) C4'-P energy: -24.820
bonds (distance) P-C4' energy: -23.525
flat angles C4'-P-C4' energy: -29.055
flat angles P-C4'-P energy: -18.019
tors. eta vs tors. theta energy: -32.284
Dist. restrs. and SS energy: 2.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -335.238167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.238167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.358167 (E_RNA)
where:
Base-Base interactions energy: -209.765
where: short stacking energy: -100.943
Base-Backbone interact. energy: -0.107
local terms energy: -129.486108
where:
bonds (distance) C4'-P energy: -30.323
bonds (distance) P-C4' energy: -28.986
flat angles C4'-P-C4' energy: -27.114
flat angles P-C4'-P energy: -19.118
tors. eta vs tors. theta energy: -23.946
Dist. restrs. and SS energy: 4.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -340.873220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.873220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.340405 (E_RNA)
where:
Base-Base interactions energy: -222.243
where: short stacking energy: -82.617
Base-Backbone interact. energy: -0.251
local terms energy: -120.846095
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -20.877
flat angles C4'-P-C4' energy: -27.999
flat angles P-C4'-P energy: -21.290
tors. eta vs tors. theta energy: -22.345
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -321.702671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.702671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.587701 (E_RNA)
where:
Base-Base interactions energy: -209.002
where: short stacking energy: -97.080
Base-Backbone interact. energy: -0.023
local terms energy: -113.562973
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -26.052
flat angles C4'-P-C4' energy: -21.118
flat angles P-C4'-P energy: -18.665
tors. eta vs tors. theta energy: -22.398
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -281.941712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.941712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.514875 (E_RNA)
where:
Base-Base interactions energy: -191.880
where: short stacking energy: -80.169
Base-Backbone interact. energy: -0.274
local terms energy: -95.360687
where:
bonds (distance) C4'-P energy: -27.813
bonds (distance) P-C4' energy: -19.295
flat angles C4'-P-C4' energy: -23.408
flat angles P-C4'-P energy: -8.686
tors. eta vs tors. theta energy: -16.159
Dist. restrs. and SS energy: 5.573 (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: 5
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -279.306463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.306463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.252345 (E_RNA)
where:
Base-Base interactions energy: -186.980
where: short stacking energy: -82.710
Base-Backbone interact. energy: -1.235
local terms energy: -95.037806
where:
bonds (distance) C4'-P energy: -19.962
bonds (distance) P-C4' energy: -23.653
flat angles C4'-P-C4' energy: -23.909
flat angles P-C4'-P energy: -15.053
tors. eta vs tors. theta energy: -12.460
Dist. restrs. and SS energy: 3.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -427.829906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.829906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.346247 (E_RNA)
where:
Base-Base interactions energy: -298.594
where: short stacking energy: -126.052
Base-Backbone interact. energy: -2.080
local terms energy: -127.671744
where:
bonds (distance) C4'-P energy: -22.279
bonds (distance) P-C4' energy: -25.333
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -17.152
tors. eta vs tors. theta energy: -33.805
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -418.817591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.817591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.910129 (E_RNA)
where:
Base-Base interactions energy: -287.870
where: short stacking energy: -119.097
Base-Backbone interact. energy: -0.634
local terms energy: -131.405782
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -30.735
flat angles C4'-P-C4' energy: -26.138
flat angles P-C4'-P energy: -16.075
tors. eta vs tors. theta energy: -31.167
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -353.699114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.699114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.886331 (E_RNA)
where:
Base-Base interactions energy: -229.371
where: short stacking energy: -107.853
Base-Backbone interact. energy: -0.985
local terms energy: -126.530107
where:
bonds (distance) C4'-P energy: -26.995
bonds (distance) P-C4' energy: -30.595
flat angles C4'-P-C4' energy: -29.443
flat angles P-C4'-P energy: -14.265
tors. eta vs tors. theta energy: -25.231
Dist. restrs. and SS energy: 3.187 (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: 1
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -345.360823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.360823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.857683 (E_RNA)
where:
Base-Base interactions energy: -231.502
where: short stacking energy: -93.526
Base-Backbone interact. energy: -0.995
local terms energy: -114.360608
where:
bonds (distance) C4'-P energy: -20.880
bonds (distance) P-C4' energy: -28.572
flat angles C4'-P-C4' energy: -26.916
flat angles P-C4'-P energy: -14.527
tors. eta vs tors. theta energy: -23.466
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: 5, replica: 3
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -317.504332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.504332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.158989 (E_RNA)
where:
Base-Base interactions energy: -206.856
where: short stacking energy: -88.251
Base-Backbone interact. energy: -0.589
local terms energy: -113.713166
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -27.170
flat angles C4'-P-C4' energy: -29.148
flat angles P-C4'-P energy: -19.744
tors. eta vs tors. theta energy: -19.020
Dist. restrs. and SS energy: 3.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -315.122050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.122050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.282219 (E_RNA)
where:
Base-Base interactions energy: -202.566
where: short stacking energy: -87.092
Base-Backbone interact. energy: -0.687
local terms energy: -114.029934
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -29.444
flat angles P-C4'-P energy: -15.723
tors. eta vs tors. theta energy: -16.564
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: 109
Temperature: 1.285714
Total energy: -280.328905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.328905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.406202 (E_RNA)
where:
Base-Base interactions energy: -187.855
where: short stacking energy: -74.289
Base-Backbone interact. energy: 1.852
local terms energy: -95.402698
where:
bonds (distance) C4'-P energy: -15.807
bonds (distance) P-C4' energy: -22.691
flat angles C4'-P-C4' energy: -27.683
flat angles P-C4'-P energy: -11.949
tors. eta vs tors. theta energy: -17.273
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -290.460839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.460839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.081960 (E_RNA)
where:
Base-Base interactions energy: -187.383
where: short stacking energy: -72.947
Base-Backbone interact. energy: -1.159
local terms energy: -103.539598
where:
bonds (distance) C4'-P energy: -27.072
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -17.275
flat angles P-C4'-P energy: -17.992
tors. eta vs tors. theta energy: -14.084
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -428.103088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.103088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.635023 (E_RNA)
where:
Base-Base interactions energy: -283.009
where: short stacking energy: -118.167
Base-Backbone interact. energy: -1.304
local terms energy: -144.322707
where:
bonds (distance) C4'-P energy: -27.842
bonds (distance) P-C4' energy: -32.532
flat angles C4'-P-C4' energy: -30.617
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -32.757
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -438.236967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.236967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.587167 (E_RNA)
where:
Base-Base interactions energy: -302.634
where: short stacking energy: -125.548
Base-Backbone interact. energy: -2.664
local terms energy: -134.288933
where:
bonds (distance) C4'-P energy: -27.002
bonds (distance) P-C4' energy: -25.211
flat angles C4'-P-C4' energy: -31.097
flat angles P-C4'-P energy: -15.261
tors. eta vs tors. theta energy: -35.717
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: 3, replica: 1
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -331.675195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.675195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.258690 (E_RNA)
where:
Base-Base interactions energy: -219.417
where: short stacking energy: -96.017
Base-Backbone interact. energy: 0.306
local terms energy: -115.147000
where:
bonds (distance) C4'-P energy: -24.302
bonds (distance) P-C4' energy: -25.345
flat angles C4'-P-C4' energy: -24.932
flat angles P-C4'-P energy: -21.371
tors. eta vs tors. theta energy: -19.196
Dist. restrs. and SS energy: 2.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -346.601839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.601839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.478617 (E_RNA)
where:
Base-Base interactions energy: -237.568
where: short stacking energy: -96.356
Base-Backbone interact. energy: -0.919
local terms energy: -108.990996
where:
bonds (distance) C4'-P energy: -24.721
bonds (distance) P-C4' energy: -25.618
flat angles C4'-P-C4' energy: -26.853
flat angles P-C4'-P energy: -11.007
tors. eta vs tors. theta energy: -20.793
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: 5, replica: 6
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -322.639574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.639574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.849467 (E_RNA)
where:
Base-Base interactions energy: -201.621
where: short stacking energy: -88.316
Base-Backbone interact. energy: 1.739
local terms energy: -124.967253
where:
bonds (distance) C4'-P energy: -29.676
bonds (distance) P-C4' energy: -30.960
flat angles C4'-P-C4' energy: -28.912
flat angles P-C4'-P energy: -17.371
tors. eta vs tors. theta energy: -18.048
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: 6, replica: 3
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -291.538548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.538548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.861202 (E_RNA)
where:
Base-Base interactions energy: -182.259
where: short stacking energy: -83.442
Base-Backbone interact. energy: 0.163
local terms energy: -109.764280
where:
bonds (distance) C4'-P energy: -15.243
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -31.529
flat angles P-C4'-P energy: -18.846
tors. eta vs tors. theta energy: -18.956
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -282.363252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.363252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.364630 (E_RNA)
where:
Base-Base interactions energy: -204.762
where: short stacking energy: -95.422
Base-Backbone interact. energy: 0.974
local terms energy: -80.575948
where:
bonds (distance) C4'-P energy: -13.249
bonds (distance) P-C4' energy: -19.691
flat angles C4'-P-C4' energy: -25.032
flat angles P-C4'-P energy: -5.530
tors. eta vs tors. theta energy: -17.074
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: 8, replica: 8
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -264.275655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.275655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.925879 (E_RNA)
where:
Base-Base interactions energy: -186.730
where: short stacking energy: -82.384
Base-Backbone interact. energy: -0.244
local terms energy: -78.951545
where:
bonds (distance) C4'-P energy: -19.681
bonds (distance) P-C4' energy: -20.840
flat angles C4'-P-C4' energy: -15.440
flat angles P-C4'-P energy: -13.534
tors. eta vs tors. theta energy: -9.457
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -417.415548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.415548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.511299 (E_RNA)
where:
Base-Base interactions energy: -285.735
where: short stacking energy: -116.375
Base-Backbone interact. energy: -2.246
local terms energy: -129.530829
where:
bonds (distance) C4'-P energy: -27.101
bonds (distance) P-C4' energy: -23.880
flat angles C4'-P-C4' energy: -25.722
flat angles P-C4'-P energy: -18.311
tors. eta vs tors. theta energy: -34.516
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -428.838990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.838990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.775883 (E_RNA)
where:
Base-Base interactions energy: -300.024
where: short stacking energy: -107.050
Base-Backbone interact. energy: 0.922
local terms energy: -130.673318
where:
bonds (distance) C4'-P energy: -25.546
bonds (distance) P-C4' energy: -26.654
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -15.701
tors. eta vs tors. theta energy: -32.182
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -341.054815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.054815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.194041 (E_RNA)
where:
Base-Base interactions energy: -220.481
where: short stacking energy: -99.839
Base-Backbone interact. energy: -0.225
local terms energy: -123.487489
where:
bonds (distance) C4'-P energy: -21.222
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -26.852
flat angles P-C4'-P energy: -19.130
tors. eta vs tors. theta energy: -26.228
Dist. restrs. and SS energy: 3.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -346.512262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.512262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.547777 (E_RNA)
where:
Base-Base interactions energy: -223.077
where: short stacking energy: -87.799
Base-Backbone interact. energy: -3.265
local terms energy: -122.206283
where:
bonds (distance) C4'-P energy: -23.592
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -26.951
flat angles P-C4'-P energy: -19.632
tors. eta vs tors. theta energy: -22.694
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -300.093459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.093459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.763407 (E_RNA)
where:
Base-Base interactions energy: -199.516
where: short stacking energy: -91.165
Base-Backbone interact. energy: 1.352
local terms energy: -102.599671
where:
bonds (distance) C4'-P energy: -19.177
bonds (distance) P-C4' energy: -24.749
flat angles C4'-P-C4' energy: -27.303
flat angles P-C4'-P energy: -11.720
tors. eta vs tors. theta energy: -19.650
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -291.074235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.074235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.259388 (E_RNA)
where:
Base-Base interactions energy: -201.345
where: short stacking energy: -89.995
Base-Backbone interact. energy: 2.060
local terms energy: -95.973908
where:
bonds (distance) C4'-P energy: -14.350
bonds (distance) P-C4' energy: -24.249
flat angles C4'-P-C4' energy: -18.605
flat angles P-C4'-P energy: -21.319
tors. eta vs tors. theta energy: -17.453
Dist. restrs. and SS energy: 4.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -300.476421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.476421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.991202 (E_RNA)
where:
Base-Base interactions energy: -211.681
where: short stacking energy: -88.027
Base-Backbone interact. energy: -0.173
local terms energy: -92.137249
where:
bonds (distance) C4'-P energy: -17.207
bonds (distance) P-C4' energy: -16.669
flat angles C4'-P-C4' energy: -21.182
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -16.531
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: 8
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -270.080590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.080590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.195224 (E_RNA)
where:
Base-Base interactions energy: -178.604
where: short stacking energy: -79.267
Base-Backbone interact. energy: 3.695
local terms energy: -97.286227
where:
bonds (distance) C4'-P energy: -21.376
bonds (distance) P-C4' energy: -18.227
flat angles C4'-P-C4' energy: -27.148
flat angles P-C4'-P energy: -13.716
tors. eta vs tors. theta energy: -16.819
Dist. restrs. and SS energy: 2.115 (S_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: 112
Temperature: 0.900000
Total energy: -414.109111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.109111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.591315 (E_RNA)
where:
Base-Base interactions energy: -282.472
where: short stacking energy: -122.648
Base-Backbone interact. energy: -0.015
local terms energy: -132.103699
where:
bonds (distance) C4'-P energy: -28.161
bonds (distance) P-C4' energy: -24.955
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -12.664
tors. eta vs tors. theta energy: -34.995
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -413.588312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.588312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.175263 (E_RNA)
where:
Base-Base interactions energy: -284.200
where: short stacking energy: -127.181
Base-Backbone interact. energy: -0.214
local terms energy: -130.760857
where:
bonds (distance) C4'-P energy: -25.446
bonds (distance) P-C4' energy: -22.151
flat angles C4'-P-C4' energy: -29.484
flat angles P-C4'-P energy: -22.697
tors. eta vs tors. theta energy: -30.983
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -368.379510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.379510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.849289 (E_RNA)
where:
Base-Base interactions energy: -241.183
where: short stacking energy: -104.618
Base-Backbone interact. energy: -1.574
local terms energy: -126.091842
where:
bonds (distance) C4'-P energy: -19.983
bonds (distance) P-C4' energy: -29.550
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -15.519
tors. eta vs tors. theta energy: -30.739
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -329.071664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.071664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.045651 (E_RNA)
where:
Base-Base interactions energy: -226.522
where: short stacking energy: -101.557
Base-Backbone interact. energy: -0.733
local terms energy: -104.790709
where:
bonds (distance) C4'-P energy: -19.309
bonds (distance) P-C4' energy: -20.181
flat angles C4'-P-C4' energy: -23.590
flat angles P-C4'-P energy: -16.759
tors. eta vs tors. theta energy: -24.952
Dist. restrs. and SS energy: 2.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -309.626821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.626821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.243014 (E_RNA)
where:
Base-Base interactions energy: -201.507
where: short stacking energy: -93.654
Base-Backbone interact. energy: -0.374
local terms energy: -109.362154
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -27.264
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -16.236
tors. eta vs tors. theta energy: -15.514
Dist. restrs. and SS energy: 1.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -277.496808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.496808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.367212 (E_RNA)
where:
Base-Base interactions energy: -183.091
where: short stacking energy: -79.086
Base-Backbone interact. energy: -1.051
local terms energy: -94.224824
where:
bonds (distance) C4'-P energy: -24.274
bonds (distance) P-C4' energy: -31.351
flat angles C4'-P-C4' energy: -19.022
flat angles P-C4'-P energy: -9.920
tors. eta vs tors. theta energy: -9.658
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -284.981686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.981686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.606351 (E_RNA)
where:
Base-Base interactions energy: -184.100
where: short stacking energy: -79.676
Base-Backbone interact. energy: 1.509
local terms energy: -105.015616
where:
bonds (distance) C4'-P energy: -31.584
bonds (distance) P-C4' energy: -19.011
flat angles C4'-P-C4' energy: -20.047
flat angles P-C4'-P energy: -14.398
tors. eta vs tors. theta energy: -19.976
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: 3
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -274.503080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.503080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.855212 (E_RNA)
where:
Base-Base interactions energy: -180.183
where: short stacking energy: -76.875
Base-Backbone interact. energy: -0.366
local terms energy: -97.642356
where:
bonds (distance) C4'-P energy: -17.443
bonds (distance) P-C4' energy: -29.546
flat angles C4'-P-C4' energy: -26.008
flat angles P-C4'-P energy: -17.625
tors. eta vs tors. theta energy: -7.020
Dist. restrs. and SS energy: 3.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -432.235924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.235924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.650621 (E_RNA)
where:
Base-Base interactions energy: -292.570
where: short stacking energy: -126.336
Base-Backbone interact. energy: 0.071
local terms energy: -140.151990
where:
bonds (distance) C4'-P energy: -26.679
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -28.932
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -35.681
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: 2
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -420.579276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.579276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.337608 (E_RNA)
where:
Base-Base interactions energy: -293.504
where: short stacking energy: -114.860
Base-Backbone interact. energy: -0.087
local terms energy: -128.746671
where:
bonds (distance) C4'-P energy: -24.471
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -13.296
tors. eta vs tors. theta energy: -30.327
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: 3, replica: 4
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -358.154520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.154520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.175643 (E_RNA)
where:
Base-Base interactions energy: -242.481
where: short stacking energy: -93.116
Base-Backbone interact. energy: -1.365
local terms energy: -115.329934
where:
bonds (distance) C4'-P energy: -19.327
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -27.649
flat angles P-C4'-P energy: -21.206
tors. eta vs tors. theta energy: -19.359
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -315.645375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.645375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.041259 (E_RNA)
where:
Base-Base interactions energy: -211.585
where: short stacking energy: -93.203
Base-Backbone interact. energy: -0.486
local terms energy: -104.970216
where:
bonds (distance) C4'-P energy: -21.085
bonds (distance) P-C4' energy: -28.161
flat angles C4'-P-C4' energy: -20.936
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -13.573
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -310.298777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.298777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.352875 (E_RNA)
where:
Base-Base interactions energy: -206.205
where: short stacking energy: -86.154
Base-Backbone interact. energy: -0.692
local terms energy: -105.455254
where:
bonds (distance) C4'-P energy: -29.888
bonds (distance) P-C4' energy: -16.440
flat angles C4'-P-C4' energy: -22.868
flat angles P-C4'-P energy: -14.427
tors. eta vs tors. theta energy: -21.832
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -315.422104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.422104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.051174 (E_RNA)
where:
Base-Base interactions energy: -206.584
where: short stacking energy: -94.648
Base-Backbone interact. energy: 1.409
local terms energy: -111.875840
where:
bonds (distance) C4'-P energy: -21.371
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -22.663
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -19.690
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: 7, replica: 6
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -274.087167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.087167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.999447 (E_RNA)
where:
Base-Base interactions energy: -180.341
where: short stacking energy: -76.834
Base-Backbone interact. energy: -0.311
local terms energy: -94.347006
where:
bonds (distance) C4'-P energy: -18.681
bonds (distance) P-C4' energy: -27.691
flat angles C4'-P-C4' energy: -22.277
flat angles P-C4'-P energy: -16.366
tors. eta vs tors. theta energy: -9.332
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: 8, replica: 3
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -287.128477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.128477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.619058 (E_RNA)
where:
Base-Base interactions energy: -199.467
where: short stacking energy: -81.986
Base-Backbone interact. energy: -1.016
local terms energy: -90.136261
where:
bonds (distance) C4'-P energy: -18.573
bonds (distance) P-C4' energy: -18.878
flat angles C4'-P-C4' energy: -21.251
flat angles P-C4'-P energy: -10.717
tors. eta vs tors. theta energy: -20.717
Dist. restrs. and SS energy: 3.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -418.880430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.880430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.320491 (E_RNA)
where:
Base-Base interactions energy: -287.154
where: short stacking energy: -120.407
Base-Backbone interact. energy: -0.177
local terms energy: -131.989504
where:
bonds (distance) C4'-P energy: -27.668
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -26.440
flat angles P-C4'-P energy: -16.973
tors. eta vs tors. theta energy: -32.070
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -421.184361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.184361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.574665 (E_RNA)
where:
Base-Base interactions energy: -280.098
where: short stacking energy: -116.128
Base-Backbone interact. energy: -2.829
local terms energy: -138.647252
where:
bonds (distance) C4'-P energy: -29.671
bonds (distance) P-C4' energy: -31.201
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -19.763
tors. eta vs tors. theta energy: -28.960
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -369.675310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.675310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.883129 (E_RNA)
where:
Base-Base interactions energy: -248.218
where: short stacking energy: -110.475
Base-Backbone interact. energy: -1.325
local terms energy: -122.340275
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -21.217
flat angles C4'-P-C4' energy: -26.448
flat angles P-C4'-P energy: -25.598
tors. eta vs tors. theta energy: -22.183
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -309.103468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.103468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.487259 (E_RNA)
where:
Base-Base interactions energy: -206.830
where: short stacking energy: -93.030
Base-Backbone interact. energy: -0.182
local terms energy: -102.475055
where:
bonds (distance) C4'-P energy: -21.600
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -20.215
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -16.126
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -321.692958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.692958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.294878 (E_RNA)
where:
Base-Base interactions energy: -205.796
where: short stacking energy: -86.678
Base-Backbone interact. energy: -0.233
local terms energy: -120.265866
where:
bonds (distance) C4'-P energy: -24.708
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -25.515
flat angles P-C4'-P energy: -18.094
tors. eta vs tors. theta energy: -22.908
Dist. restrs. and SS energy: 4.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -316.796131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.796131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.594817 (E_RNA)
where:
Base-Base interactions energy: -214.125
where: short stacking energy: -91.542
Base-Backbone interact. energy: -1.359
local terms energy: -104.110007
where:
bonds (distance) C4'-P energy: -20.347
bonds (distance) P-C4' energy: -20.154
flat angles C4'-P-C4' energy: -23.679
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -20.233
Dist. restrs. and SS energy: 2.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -272.061254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.061254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.186664 (E_RNA)
where:
Base-Base interactions energy: -183.244
where: short stacking energy: -75.570
Base-Backbone interact. energy: -0.074
local terms energy: -89.868775
where:
bonds (distance) C4'-P energy: -28.110
bonds (distance) P-C4' energy: -23.519
flat angles C4'-P-C4' energy: -15.922
flat angles P-C4'-P energy: -9.446
tors. eta vs tors. theta energy: -12.872
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -255.031733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.031733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.149138 (E_RNA)
where:
Base-Base interactions energy: -169.195
where: short stacking energy: -68.828
Base-Backbone interact. energy: 1.598
local terms energy: -89.552841
where:
bonds (distance) C4'-P energy: -22.359
bonds (distance) P-C4' energy: -23.058
flat angles C4'-P-C4' energy: -18.085
flat angles P-C4'-P energy: -11.260
tors. eta vs tors. theta energy: -14.791
Dist. restrs. and SS energy: 2.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -424.580477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.580477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.614132 (E_RNA)
where:
Base-Base interactions energy: -296.430
where: short stacking energy: -118.380
Base-Backbone interact. energy: -1.352
local terms energy: -128.832056
where:
bonds (distance) C4'-P energy: -22.920
bonds (distance) P-C4' energy: -32.233
flat angles C4'-P-C4' energy: -23.525
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -31.477
Dist. restrs. and SS energy: 2.034 (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: 7
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -416.748698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.748698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.226986 (E_RNA)
where:
Base-Base interactions energy: -295.393
where: short stacking energy: -125.966
Base-Backbone interact. energy: -1.668
local terms energy: -120.166166
where:
bonds (distance) C4'-P energy: -18.578
bonds (distance) P-C4' energy: -25.900
flat angles C4'-P-C4' energy: -27.222
flat angles P-C4'-P energy: -17.293
tors. eta vs tors. theta energy: -31.174
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -370.988024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.988024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.732001 (E_RNA)
where:
Base-Base interactions energy: -254.040
where: short stacking energy: -111.562
Base-Backbone interact. energy: -0.502
local terms energy: -119.189884
where:
bonds (distance) C4'-P energy: -26.358
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -23.564
flat angles P-C4'-P energy: -18.075
tors. eta vs tors. theta energy: -29.352
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: 4, replica: 5
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -316.958590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.958590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.306421 (E_RNA)
where:
Base-Base interactions energy: -207.478
where: short stacking energy: -87.371
Base-Backbone interact. energy: -0.355
local terms energy: -109.472581
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -27.397
flat angles C4'-P-C4' energy: -22.077
flat angles P-C4'-P energy: -17.614
tors. eta vs tors. theta energy: -17.342
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -304.468076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.468076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.612166 (E_RNA)
where:
Base-Base interactions energy: -214.207
where: short stacking energy: -81.183
Base-Backbone interact. energy: -0.194
local terms energy: -90.210844
where:
bonds (distance) C4'-P energy: -22.025
bonds (distance) P-C4' energy: -24.471
flat angles C4'-P-C4' energy: -22.345
flat angles P-C4'-P energy: -7.214
tors. eta vs tors. theta energy: -14.156
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: 8
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -281.946232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.946232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.888768 (E_RNA)
where:
Base-Base interactions energy: -186.765
where: short stacking energy: -72.431
Base-Backbone interact. energy: 1.078
local terms energy: -100.202079
where:
bonds (distance) C4'-P energy: -22.220
bonds (distance) P-C4' energy: -29.163
flat angles C4'-P-C4' energy: -21.858
flat angles P-C4'-P energy: -14.776
tors. eta vs tors. theta energy: -12.185
Dist. restrs. and SS energy: 3.943 (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: 3
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -295.923979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.923979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.362909 (E_RNA)
where:
Base-Base interactions energy: -189.188
where: short stacking energy: -87.362
Base-Backbone interact. energy: -0.163
local terms energy: -109.011770
where:
bonds (distance) C4'-P energy: -27.660
bonds (distance) P-C4' energy: -17.549
flat angles C4'-P-C4' energy: -22.586
flat angles P-C4'-P energy: -17.095
tors. eta vs tors. theta energy: -24.122
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -275.956330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.956330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.175833 (E_RNA)
where:
Base-Base interactions energy: -177.823
where: short stacking energy: -72.266
Base-Backbone interact. energy: -0.162
local terms energy: -99.884161
where:
bonds (distance) C4'-P energy: -19.456
bonds (distance) P-C4' energy: -29.251
flat angles C4'-P-C4' energy: -21.564
flat angles P-C4'-P energy: -13.483
tors. eta vs tors. theta energy: -16.129
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -426.497467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.497467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.038905 (E_RNA)
where:
Base-Base interactions energy: -292.341
where: short stacking energy: -130.704
Base-Backbone interact. energy: 0.224
local terms energy: -134.922301
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -28.999
flat angles C4'-P-C4' energy: -26.971
flat angles P-C4'-P energy: -18.663
tors. eta vs tors. theta energy: -34.193
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: 2
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -431.895728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.895728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.968168 (E_RNA)
where:
Base-Base interactions energy: -292.532
where: short stacking energy: -120.733
Base-Backbone interact. energy: -0.587
local terms energy: -139.849173
where:
bonds (distance) C4'-P energy: -27.421
bonds (distance) P-C4' energy: -25.561
flat angles C4'-P-C4' energy: -29.158
flat angles P-C4'-P energy: -21.574
tors. eta vs tors. theta energy: -36.136
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: 3, replica: 4
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -379.312582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.312582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.001828 (E_RNA)
where:
Base-Base interactions energy: -254.043
where: short stacking energy: -104.244
Base-Backbone interact. energy: -1.581
local terms energy: -125.377137
where:
bonds (distance) C4'-P energy: -26.626
bonds (distance) P-C4' energy: -21.985
flat angles C4'-P-C4' energy: -29.320
flat angles P-C4'-P energy: -20.012
tors. eta vs tors. theta energy: -27.433
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: 4, replica: 5
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -334.887387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.887387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.826644 (E_RNA)
where:
Base-Base interactions energy: -226.372
where: short stacking energy: -101.204
Base-Backbone interact. energy: -0.169
local terms energy: -110.573610
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -24.291
flat angles C4'-P-C4' energy: -19.325
flat angles P-C4'-P energy: -15.251
tors. eta vs tors. theta energy: -26.497
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -307.248359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.248359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.911268 (E_RNA)
where:
Base-Base interactions energy: -207.514
where: short stacking energy: -85.729
Base-Backbone interact. energy: -1.139
local terms energy: -101.766486
where:
bonds (distance) C4'-P energy: -24.711
bonds (distance) P-C4' energy: -22.053
flat angles C4'-P-C4' energy: -18.662
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -15.375
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -299.497889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.497889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.998437 (E_RNA)
where:
Base-Base interactions energy: -185.621
where: short stacking energy: -85.881
Base-Backbone interact. energy: -0.118
local terms energy: -119.646515
where:
bonds (distance) C4'-P energy: -25.030
bonds (distance) P-C4' energy: -29.596
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -18.756
tors. eta vs tors. theta energy: -18.925
Dist. restrs. and SS energy: 4.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -269.348851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.348851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.208543 (E_RNA)
where:
Base-Base interactions energy: -174.097
where: short stacking energy: -68.078
Base-Backbone interact. energy: 0.030
local terms energy: -96.632675
where:
bonds (distance) C4'-P energy: -26.529
bonds (distance) P-C4' energy: -28.019
flat angles C4'-P-C4' energy: -19.342
flat angles P-C4'-P energy: -13.259
tors. eta vs tors. theta energy: -9.483
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -294.339460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.339460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.116733 (E_RNA)
where:
Base-Base interactions energy: -189.290
where: short stacking energy: -84.529
Base-Backbone interact. energy: -1.923
local terms energy: -105.903775
where:
bonds (distance) C4'-P energy: -19.167
bonds (distance) P-C4' energy: -27.549
flat angles C4'-P-C4' energy: -22.647
flat angles P-C4'-P energy: -12.416
tors. eta vs tors. theta energy: -24.125
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: 1, replica: 7
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -432.022259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.022259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.377593 (E_RNA)
where:
Base-Base interactions energy: -291.265
where: short stacking energy: -128.100
Base-Backbone interact. energy: 0.048
local terms energy: -141.160313
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -32.934
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -31.098
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -424.294896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.294896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.393591 (E_RNA)
where:
Base-Base interactions energy: -282.213
where: short stacking energy: -114.284
Base-Backbone interact. energy: -0.914
local terms energy: -142.266929
where:
bonds (distance) C4'-P energy: -29.080
bonds (distance) P-C4' energy: -32.045
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -29.210
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -388.251931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.251931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.704178 (E_RNA)
where:
Base-Base interactions energy: -257.436
where: short stacking energy: -108.479
Base-Backbone interact. energy: -0.313
local terms energy: -132.955137
where:
bonds (distance) C4'-P energy: -27.370
bonds (distance) P-C4' energy: -25.024
flat angles C4'-P-C4' energy: -28.669
flat angles P-C4'-P energy: -19.859
tors. eta vs tors. theta energy: -32.032
Dist. restrs. and SS energy: 2.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -319.793281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.793281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.972598 (E_RNA)
where:
Base-Base interactions energy: -203.480
where: short stacking energy: -90.348
Base-Backbone interact. energy: -0.639
local terms energy: -116.977375
where:
bonds (distance) C4'-P energy: -23.998
bonds (distance) P-C4' energy: -27.072
flat angles C4'-P-C4' energy: -33.175
flat angles P-C4'-P energy: -12.286
tors. eta vs tors. theta energy: -20.446
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -312.699174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.699174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.642587 (E_RNA)
where:
Base-Base interactions energy: -206.814
where: short stacking energy: -86.927
Base-Backbone interact. energy: 0.494
local terms energy: -109.322201
where:
bonds (distance) C4'-P energy: -25.413
bonds (distance) P-C4' energy: -23.351
flat angles C4'-P-C4' energy: -28.301
flat angles P-C4'-P energy: -12.082
tors. eta vs tors. theta energy: -20.176
Dist. restrs. and SS energy: 2.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -311.570855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.570855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.858650 (E_RNA)
where:
Base-Base interactions energy: -195.697
where: short stacking energy: -90.743
Base-Backbone interact. energy: -0.540
local terms energy: -117.621446
where:
bonds (distance) C4'-P energy: -23.238
bonds (distance) P-C4' energy: -25.144
flat angles C4'-P-C4' energy: -29.263
flat angles P-C4'-P energy: -19.514
tors. eta vs tors. theta energy: -20.462
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: 6
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -257.477433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.477433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.126948 (E_RNA)
where:
Base-Base interactions energy: -166.962
where: short stacking energy: -65.063
Base-Backbone interact. energy: -0.235
local terms energy: -92.928990
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -23.999
flat angles C4'-P-C4' energy: -23.393
flat angles P-C4'-P energy: -9.648
tors. eta vs tors. theta energy: -8.157
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -279.172642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.172642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.456162 (E_RNA)
where:
Base-Base interactions energy: -174.297
where: short stacking energy: -72.000
Base-Backbone interact. energy: -0.464
local terms energy: -106.694510
where:
bonds (distance) C4'-P energy: -21.397
bonds (distance) P-C4' energy: -24.251
flat angles C4'-P-C4' energy: -27.176
flat angles P-C4'-P energy: -15.532
tors. eta vs tors. theta energy: -18.339
Dist. restrs. and SS energy: 2.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -418.494945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.494945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.334558 (E_RNA)
where:
Base-Base interactions energy: -290.703
where: short stacking energy: -120.056
Base-Backbone interact. energy: -0.637
local terms energy: -127.995363
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -26.937
flat angles C4'-P-C4' energy: -31.185
flat angles P-C4'-P energy: -19.667
tors. eta vs tors. theta energy: -31.379
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -407.463311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.463311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.025995 (E_RNA)
where:
Base-Base interactions energy: -290.768
where: short stacking energy: -113.939
Base-Backbone interact. energy: -0.832
local terms energy: -117.426271
where:
bonds (distance) C4'-P energy: -24.394
bonds (distance) P-C4' energy: -27.265
flat angles C4'-P-C4' energy: -29.840
flat angles P-C4'-P energy: -9.678
tors. eta vs tors. theta energy: -26.250
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -394.581391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.581391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.181653 (E_RNA)
where:
Base-Base interactions energy: -266.664
where: short stacking energy: -125.935
Base-Backbone interact. energy: -0.623
local terms energy: -129.894430
where:
bonds (distance) C4'-P energy: -30.070
bonds (distance) P-C4' energy: -27.317
flat angles C4'-P-C4' energy: -31.431
flat angles P-C4'-P energy: -8.190
tors. eta vs tors. theta energy: -32.885
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -318.392208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.392208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.819175 (E_RNA)
where:
Base-Base interactions energy: -219.467
where: short stacking energy: -99.261
Base-Backbone interact. energy: -0.863
local terms energy: -100.883832
where:
bonds (distance) C4'-P energy: -22.255
bonds (distance) P-C4' energy: -20.831
flat angles C4'-P-C4' energy: -24.842
flat angles P-C4'-P energy: -12.640
tors. eta vs tors. theta energy: -20.316
Dist. restrs. and SS energy: 2.427 (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: 8
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -322.837322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.837322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.604649 (E_RNA)
where:
Base-Base interactions energy: -207.086
where: short stacking energy: -88.294
Base-Backbone interact. energy: -0.315
local terms energy: -119.203625
where:
bonds (distance) C4'-P energy: -29.046
bonds (distance) P-C4' energy: -28.125
flat angles C4'-P-C4' energy: -24.335
flat angles P-C4'-P energy: -16.563
tors. eta vs tors. theta energy: -21.135
Dist. restrs. and SS energy: 3.767 (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: 1
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -307.783832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.783832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.148734 (E_RNA)
where:
Base-Base interactions energy: -200.654
where: short stacking energy: -81.532
Base-Backbone interact. energy: -0.222
local terms energy: -110.272336
where:
bonds (distance) C4'-P energy: -26.051
bonds (distance) P-C4' energy: -29.347
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -12.861
tors. eta vs tors. theta energy: -14.118
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: 7, replica: 3
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -316.222647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.222647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.058361 (E_RNA)
where:
Base-Base interactions energy: -193.775
where: short stacking energy: -76.201
Base-Backbone interact. energy: -2.438
local terms energy: -120.845769
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -30.506
flat angles C4'-P-C4' energy: -24.134
flat angles P-C4'-P energy: -19.908
tors. eta vs tors. theta energy: -20.410
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -273.280377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.280377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.206206 (E_RNA)
where:
Base-Base interactions energy: -175.680
where: short stacking energy: -66.794
Base-Backbone interact. energy: -0.459
local terms energy: -100.751347
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -23.661
flat angles C4'-P-C4' energy: -19.570
flat angles P-C4'-P energy: -19.053
tors. eta vs tors. theta energy: -12.820
Dist. restrs. and SS energy: 2.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -436.305046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.305046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.605334 (E_RNA)
where:
Base-Base interactions energy: -300.700
where: short stacking energy: -139.427
Base-Backbone interact. energy: -0.761
local terms energy: -135.144114
where:
bonds (distance) C4'-P energy: -28.112
bonds (distance) P-C4' energy: -29.056
flat angles C4'-P-C4' energy: -28.902
flat angles P-C4'-P energy: -12.837
tors. eta vs tors. theta energy: -36.236
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -406.301647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.301647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.040906 (E_RNA)
where:
Base-Base interactions energy: -285.639
where: short stacking energy: -105.758
Base-Backbone interact. energy: -0.629
local terms energy: -120.772766
where:
bonds (distance) C4'-P energy: -20.782
bonds (distance) P-C4' energy: -28.205
flat angles C4'-P-C4' energy: -29.291
flat angles P-C4'-P energy: -18.134
tors. eta vs tors. theta energy: -24.362
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -371.152029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.152029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.834040 (E_RNA)
where:
Base-Base interactions energy: -251.847
where: short stacking energy: -113.520
Base-Backbone interact. energy: -0.219
local terms energy: -122.768065
where:
bonds (distance) C4'-P energy: -14.135
bonds (distance) P-C4' energy: -26.007
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -18.584
tors. eta vs tors. theta energy: -31.367
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: 4, replica: 8
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -330.855592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.855592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.483481 (E_RNA)
where:
Base-Base interactions energy: -219.790
where: short stacking energy: -104.769
Base-Backbone interact. energy: -0.154
local terms energy: -111.539959
where:
bonds (distance) C4'-P energy: -22.993
bonds (distance) P-C4' energy: -27.967
flat angles C4'-P-C4' energy: -22.703
flat angles P-C4'-P energy: -14.841
tors. eta vs tors. theta energy: -23.037
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -299.148431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.148431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.630606 (E_RNA)
where:
Base-Base interactions energy: -200.072
where: short stacking energy: -84.535
Base-Backbone interact. energy: -0.279
local terms energy: -99.280003
where:
bonds (distance) C4'-P energy: -24.191
bonds (distance) P-C4' energy: -22.606
flat angles C4'-P-C4' energy: -27.691
flat angles P-C4'-P energy: -11.934
tors. eta vs tors. theta energy: -12.858
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -313.223331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.223331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.742392 (E_RNA)
where:
Base-Base interactions energy: -207.094
where: short stacking energy: -90.556
Base-Backbone interact. energy: -1.230
local terms energy: -106.418171
where:
bonds (distance) C4'-P energy: -16.851
bonds (distance) P-C4' energy: -22.687
flat angles C4'-P-C4' energy: -24.918
flat angles P-C4'-P energy: -16.775
tors. eta vs tors. theta energy: -25.188
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -292.579813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.579813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.797604 (E_RNA)
where:
Base-Base interactions energy: -192.438
where: short stacking energy: -90.340
Base-Backbone interact. energy: -0.326
local terms energy: -102.941233
where:
bonds (distance) C4'-P energy: -25.317
bonds (distance) P-C4' energy: -25.079
flat angles C4'-P-C4' energy: -20.868
flat angles P-C4'-P energy: -11.528
tors. eta vs tors. theta energy: -20.149
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -257.114039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.114039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.978773 (E_RNA)
where:
Base-Base interactions energy: -173.204
where: short stacking energy: -69.087
Base-Backbone interact. energy: -1.560
local terms energy: -86.215538
where:
bonds (distance) C4'-P energy: -20.758
bonds (distance) P-C4' energy: -26.762
flat angles C4'-P-C4' energy: -18.443
flat angles P-C4'-P energy: -13.029
tors. eta vs tors. theta energy: -7.223
Dist. restrs. and SS energy: 3.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -430.161395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.161395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.748725 (E_RNA)
where:
Base-Base interactions energy: -300.544
where: short stacking energy: -121.155
Base-Backbone interact. energy: -1.077
local terms energy: -129.127361
where:
bonds (distance) C4'-P energy: -24.753
bonds (distance) P-C4' energy: -28.130
flat angles C4'-P-C4' energy: -28.513
flat angles P-C4'-P energy: -20.200
tors. eta vs tors. theta energy: -27.530
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -433.204250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.204250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.493330 (E_RNA)
where:
Base-Base interactions energy: -291.301
where: short stacking energy: -124.532
Base-Backbone interact. energy: -0.411
local terms energy: -141.780979
where:
bonds (distance) C4'-P energy: -28.245
bonds (distance) P-C4' energy: -31.256
flat angles C4'-P-C4' energy: -25.440
flat angles P-C4'-P energy: -19.485
tors. eta vs tors. theta energy: -37.355
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -387.294286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.294286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.823834 (E_RNA)
where:
Base-Base interactions energy: -263.106
where: short stacking energy: -125.399
Base-Backbone interact. energy: -1.075
local terms energy: -123.643049
where:
bonds (distance) C4'-P energy: -18.411
bonds (distance) P-C4' energy: -24.316
flat angles C4'-P-C4' energy: -27.837
flat angles P-C4'-P energy: -16.382
tors. eta vs tors. theta energy: -36.696
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -318.707276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.707276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.467936 (E_RNA)
where:
Base-Base interactions energy: -198.954
where: short stacking energy: -82.803
Base-Backbone interact. energy: -2.104
local terms energy: -118.410320
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -25.375
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -19.114
tors. eta vs tors. theta energy: -17.604
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -328.675796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.675796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.637463 (E_RNA)
where:
Base-Base interactions energy: -215.956
where: short stacking energy: -103.791
Base-Backbone interact. energy: -0.038
local terms energy: -115.275422
where:
bonds (distance) C4'-P energy: -24.095
bonds (distance) P-C4' energy: -22.864
flat angles C4'-P-C4' energy: -26.945
flat angles P-C4'-P energy: -12.658
tors. eta vs tors. theta energy: -28.713
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -289.040518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.040518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.642728 (E_RNA)
where:
Base-Base interactions energy: -188.673
where: short stacking energy: -75.653
Base-Backbone interact. energy: 0.065
local terms energy: -101.035008
where:
bonds (distance) C4'-P energy: -20.499
bonds (distance) P-C4' energy: -12.729
flat angles C4'-P-C4' energy: -24.624
flat angles P-C4'-P energy: -23.665
tors. eta vs tors. theta energy: -19.518
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -296.407379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.407379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.854886 (E_RNA)
where:
Base-Base interactions energy: -194.845
where: short stacking energy: -86.305
Base-Backbone interact. energy: -1.165
local terms energy: -104.845251
where:
bonds (distance) C4'-P energy: -24.043
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -24.946
flat angles P-C4'-P energy: -10.793
tors. eta vs tors. theta energy: -18.762
Dist. restrs. and SS energy: 4.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -270.040696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.040696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.178187 (E_RNA)
where:
Base-Base interactions energy: -173.408
where: short stacking energy: -79.541
Base-Backbone interact. energy: 0.630
local terms energy: -104.608108
where:
bonds (distance) C4'-P energy: -19.768
bonds (distance) P-C4' energy: -26.484
flat angles C4'-P-C4' energy: -22.373
flat angles P-C4'-P energy: -18.083
tors. eta vs tors. theta energy: -17.900
Dist. restrs. and SS energy: 7.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -428.315555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.315555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.897495 (E_RNA)
where:
Base-Base interactions energy: -301.328
where: short stacking energy: -112.974
Base-Backbone interact. energy: -1.624
local terms energy: -125.944937
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -24.130
flat angles P-C4'-P energy: -16.346
tors. eta vs tors. theta energy: -27.283
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -389.498404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.498404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.082693 (E_RNA)
where:
Base-Base interactions energy: -255.345
where: short stacking energy: -111.760
Base-Backbone interact. energy: -0.178
local terms energy: -135.559875
where:
bonds (distance) C4'-P energy: -29.261
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -22.217
flat angles P-C4'-P energy: -21.792
tors. eta vs tors. theta energy: -33.108
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -413.092547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.092547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.473105 (E_RNA)
where:
Base-Base interactions energy: -284.901
where: short stacking energy: -125.671
Base-Backbone interact. energy: -0.084
local terms energy: -128.488038
where:
bonds (distance) C4'-P energy: -21.836
bonds (distance) P-C4' energy: -24.918
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -16.666
tors. eta vs tors. theta energy: -35.373
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -333.247943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.247943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.925965 (E_RNA)
where:
Base-Base interactions energy: -216.365
where: short stacking energy: -80.861
Base-Backbone interact. energy: -1.393
local terms energy: -116.168441
where:
bonds (distance) C4'-P energy: -23.652
bonds (distance) P-C4' energy: -23.053
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -19.579
tors. eta vs tors. theta energy: -19.720
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -336.783789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.783789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.944996 (E_RNA)
where:
Base-Base interactions energy: -222.296
where: short stacking energy: -94.047
Base-Backbone interact. energy: -1.344
local terms energy: -117.305016
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -26.345
flat angles C4'-P-C4' energy: -25.018
flat angles P-C4'-P energy: -18.847
tors. eta vs tors. theta energy: -23.228
Dist. restrs. and SS energy: 4.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -301.922367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.922367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.795504 (E_RNA)
where:
Base-Base interactions energy: -200.132
where: short stacking energy: -90.084
Base-Backbone interact. energy: 1.484
local terms energy: -104.148100
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -23.065
flat angles C4'-P-C4' energy: -18.212
flat angles P-C4'-P energy: -18.739
tors. eta vs tors. theta energy: -20.526
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -294.771693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.771693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.484766 (E_RNA)
where:
Base-Base interactions energy: -203.313
where: short stacking energy: -82.432
Base-Backbone interact. energy: -0.028
local terms energy: -92.143635
where:
bonds (distance) C4'-P energy: -17.214
bonds (distance) P-C4' energy: -21.463
flat angles C4'-P-C4' energy: -24.560
flat angles P-C4'-P energy: -14.619
tors. eta vs tors. theta energy: -14.289
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: 8, replica: 6
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -273.748368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.748368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.634944 (E_RNA)
where:
Base-Base interactions energy: -182.257
where: short stacking energy: -75.276
Base-Backbone interact. energy: -0.593
local terms energy: -92.785417
where:
bonds (distance) C4'-P energy: -15.477
bonds (distance) P-C4' energy: -22.317
flat angles C4'-P-C4' energy: -23.730
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -17.681
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -439.968556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.968556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.349674 (E_RNA)
where:
Base-Base interactions energy: -301.497
where: short stacking energy: -109.404
Base-Backbone interact. energy: -0.769
local terms energy: -138.120755
where:
bonds (distance) C4'-P energy: -30.009
bonds (distance) P-C4' energy: -33.696
flat angles C4'-P-C4' energy: -30.232
flat angles P-C4'-P energy: -17.264
tors. eta vs tors. theta energy: -26.920
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -409.685006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.685006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.473116 (E_RNA)
where:
Base-Base interactions energy: -263.630
where: short stacking energy: -119.039
Base-Backbone interact. energy: 0.295
local terms energy: -148.138142
where:
bonds (distance) C4'-P energy: -26.576
bonds (distance) P-C4' energy: -34.172
flat angles C4'-P-C4' energy: -29.547
flat angles P-C4'-P energy: -21.685
tors. eta vs tors. theta energy: -36.158
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: 3, replica: 7
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -400.390004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.390004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.019401 (E_RNA)
where:
Base-Base interactions energy: -268.061
where: short stacking energy: -114.670
Base-Backbone interact. energy: -0.347
local terms energy: -132.611140
where:
bonds (distance) C4'-P energy: -27.644
bonds (distance) P-C4' energy: -32.342
flat angles C4'-P-C4' energy: -23.156
flat angles P-C4'-P energy: -16.582
tors. eta vs tors. theta energy: -32.887
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -360.392337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.392337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.674958 (E_RNA)
where:
Base-Base interactions energy: -230.826
where: short stacking energy: -104.349
Base-Backbone interact. energy: -0.133
local terms energy: -129.715554
where:
bonds (distance) C4'-P energy: -27.759
bonds (distance) P-C4' energy: -23.429
flat angles C4'-P-C4' energy: -22.889
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -33.518
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -283.191405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.191405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.038072 (E_RNA)
where:
Base-Base interactions energy: -193.890
where: short stacking energy: -81.933
Base-Backbone interact. energy: -0.862
local terms energy: -89.356851
where:
bonds (distance) C4'-P energy: -13.199
bonds (distance) P-C4' energy: -28.268
flat angles C4'-P-C4' energy: -24.853
flat angles P-C4'-P energy: -6.179
tors. eta vs tors. theta energy: -16.858
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -309.903874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.903874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.961216 (E_RNA)
where:
Base-Base interactions energy: -191.889
where: short stacking energy: -82.964
Base-Backbone interact. energy: -0.189
local terms energy: -119.883598
where:
bonds (distance) C4'-P energy: -24.420
bonds (distance) P-C4' energy: -31.562
flat angles C4'-P-C4' energy: -26.631
flat angles P-C4'-P energy: -14.506
tors. eta vs tors. theta energy: -22.765
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: 7, replica: 5
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -280.394104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.394104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.811568 (E_RNA)
where:
Base-Base interactions energy: -175.069
where: short stacking energy: -80.064
Base-Backbone interact. energy: 0.079
local terms energy: -106.821696
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -24.349
flat angles C4'-P-C4' energy: -26.503
flat angles P-C4'-P energy: -16.524
tors. eta vs tors. theta energy: -11.597
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -282.207676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.207676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.167511 (E_RNA)
where:
Base-Base interactions energy: -193.025
where: short stacking energy: -82.711
Base-Backbone interact. energy: -0.715
local terms energy: -93.591321
where:
bonds (distance) C4'-P energy: -25.023
bonds (distance) P-C4' energy: -20.345
flat angles C4'-P-C4' energy: -24.374
flat angles P-C4'-P energy: -9.243
tors. eta vs tors. theta energy: -14.605
Dist. restrs. and SS energy: 3.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -438.453706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.453706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.393213 (E_RNA)
where:
Base-Base interactions energy: -299.773
where: short stacking energy: -108.915
Base-Backbone interact. energy: -0.507
local terms energy: -139.113585
where:
bonds (distance) C4'-P energy: -27.809
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -31.003
flat angles P-C4'-P energy: -21.894
tors. eta vs tors. theta energy: -28.064
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -385.490355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.490355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.677071 (E_RNA)
where:
Base-Base interactions energy: -251.100
where: short stacking energy: -112.630
Base-Backbone interact. energy: -0.213
local terms energy: -135.364487
where:
bonds (distance) C4'-P energy: -23.989
bonds (distance) P-C4' energy: -32.586
flat angles C4'-P-C4' energy: -32.392
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: -33.084
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -373.246074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.246074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.138348 (E_RNA)
where:
Base-Base interactions energy: -251.414
where: short stacking energy: -109.537
Base-Backbone interact. energy: -0.275
local terms energy: -122.504639
where:
bonds (distance) C4'-P energy: -20.518
bonds (distance) P-C4' energy: -25.259
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -21.737
tors. eta vs tors. theta energy: -25.078
Dist. restrs. and SS energy: 0.892 (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: 8
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -355.964023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.964023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.012944 (E_RNA)
where:
Base-Base interactions energy: -242.557
where: short stacking energy: -102.204
Base-Backbone interact. energy: 0.485
local terms energy: -113.941208
where:
bonds (distance) C4'-P energy: -28.354
bonds (distance) P-C4' energy: -24.940
flat angles C4'-P-C4' energy: -20.698
flat angles P-C4'-P energy: -17.227
tors. eta vs tors. theta energy: -22.722
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -318.571363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.571363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.995710 (E_RNA)
where:
Base-Base interactions energy: -211.782
where: short stacking energy: -97.626
Base-Backbone interact. energy: -0.918
local terms energy: -109.295687
where:
bonds (distance) C4'-P energy: -22.061
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -26.523
flat angles P-C4'-P energy: -9.644
tors. eta vs tors. theta energy: -22.981
Dist. restrs. and SS energy: 3.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -326.067604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.067604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.379565 (E_RNA)
where:
Base-Base interactions energy: -207.343
where: short stacking energy: -89.356
Base-Backbone interact. energy: -0.134
local terms energy: -123.386815
where:
bonds (distance) C4'-P energy: -27.665
bonds (distance) P-C4' energy: -23.472
flat angles C4'-P-C4' energy: -24.629
flat angles P-C4'-P energy: -20.868
tors. eta vs tors. theta energy: -26.754
Dist. restrs. and SS energy: 4.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -285.213859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.213859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.990838 (E_RNA)
where:
Base-Base interactions energy: -178.845
where: short stacking energy: -82.636
Base-Backbone interact. energy: -0.809
local terms energy: -106.336956
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -22.917
flat angles C4'-P-C4' energy: -19.023
flat angles P-C4'-P energy: -23.104
tors. eta vs tors. theta energy: -12.312
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -280.516848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.516848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.311667 (E_RNA)
where:
Base-Base interactions energy: -180.441
where: short stacking energy: -72.501
Base-Backbone interact. energy: -0.221
local terms energy: -104.649333
where:
bonds (distance) C4'-P energy: -21.549
bonds (distance) P-C4' energy: -29.690
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -10.603
tors. eta vs tors. theta energy: -13.760
Dist. restrs. and SS energy: 4.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -437.649163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.649163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.172651 (E_RNA)
where:
Base-Base interactions energy: -309.883
where: short stacking energy: -117.977
Base-Backbone interact. energy: 1.772
local terms energy: -130.503191
where:
bonds (distance) C4'-P energy: -29.643
bonds (distance) P-C4' energy: -21.784
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -18.540
tors. eta vs tors. theta energy: -29.343
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -372.880447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.880447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.755373 (E_RNA)
where:
Base-Base interactions energy: -250.524
where: short stacking energy: -103.035
Base-Backbone interact. energy: -2.018
local terms energy: -122.213704
where:
bonds (distance) C4'-P energy: -29.028
bonds (distance) P-C4' energy: -20.909
flat angles C4'-P-C4' energy: -28.808
flat angles P-C4'-P energy: -14.840
tors. eta vs tors. theta energy: -28.629
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: 3, replica: 7
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -395.112854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.112854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.542104 (E_RNA)
where:
Base-Base interactions energy: -261.877
where: short stacking energy: -108.725
Base-Backbone interact. energy: -0.960
local terms energy: -132.705137
where:
bonds (distance) C4'-P energy: -29.590
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -31.145
flat angles P-C4'-P energy: -14.727
tors. eta vs tors. theta energy: -28.239
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: 4, replica: 8
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -342.309300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.309300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.449186 (E_RNA)
where:
Base-Base interactions energy: -225.919
where: short stacking energy: -103.957
Base-Backbone interact. energy: -1.576
local terms energy: -117.954609
where:
bonds (distance) C4'-P energy: -23.335
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -19.718
flat angles P-C4'-P energy: -20.699
tors. eta vs tors. theta energy: -27.321
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: 124
Temperature: 1.157143
Total energy: -332.068221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.068221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.191278 (E_RNA)
where:
Base-Base interactions energy: -210.759
where: short stacking energy: -105.867
Base-Backbone interact. energy: -1.136
local terms energy: -122.296650
where:
bonds (distance) C4'-P energy: -26.889
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -23.085
flat angles P-C4'-P energy: -14.364
tors. eta vs tors. theta energy: -30.729
Dist. restrs. and SS energy: 2.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -300.077577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.077577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.855169 (E_RNA)
where:
Base-Base interactions energy: -203.937
where: short stacking energy: -93.687
Base-Backbone interact. energy: -1.072
local terms energy: -101.845826
where:
bonds (distance) C4'-P energy: -19.290
bonds (distance) P-C4' energy: -30.507
flat angles C4'-P-C4' energy: -19.120
flat angles P-C4'-P energy: -12.532
tors. eta vs tors. theta energy: -20.398
Dist. restrs. and SS energy: 6.778 (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: 5
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -272.218883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.218883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.064524 (E_RNA)
where:
Base-Base interactions energy: -178.744
where: short stacking energy: -75.403
Base-Backbone interact. energy: 0.656
local terms energy: -96.104437
where:
bonds (distance) C4'-P energy: -17.806
bonds (distance) P-C4' energy: -27.617
flat angles C4'-P-C4' energy: -20.719
flat angles P-C4'-P energy: -19.447
tors. eta vs tors. theta energy: -10.515
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -263.503467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.503467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.814774 (E_RNA)
where:
Base-Base interactions energy: -174.354
where: short stacking energy: -69.915
Base-Backbone interact. energy: -0.712
local terms energy: -89.748967
where:
bonds (distance) C4'-P energy: -20.555
bonds (distance) P-C4' energy: -15.276
flat angles C4'-P-C4' energy: -24.423
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -16.019
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: 1, replica: 2
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -441.977979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.977979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.821299 (E_RNA)
where:
Base-Base interactions energy: -306.839
where: short stacking energy: -115.888
Base-Backbone interact. energy: 0.481
local terms energy: -136.462603
where:
bonds (distance) C4'-P energy: -30.103
bonds (distance) P-C4' energy: -25.766
flat angles C4'-P-C4' energy: -31.770
flat angles P-C4'-P energy: -20.556
tors. eta vs tors. theta energy: -28.268
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: 7
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -384.447159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.447159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.943128 (E_RNA)
where:
Base-Base interactions energy: -264.808
where: short stacking energy: -113.476
Base-Backbone interact. energy: -0.437
local terms energy: -119.698685
where:
bonds (distance) C4'-P energy: -17.619
bonds (distance) P-C4' energy: -28.115
flat angles C4'-P-C4' energy: -26.685
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -28.738
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -367.066783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.066783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.852907 (E_RNA)
where:
Base-Base interactions energy: -252.848
where: short stacking energy: -119.681
Base-Backbone interact. energy: -1.087
local terms energy: -114.918105
where:
bonds (distance) C4'-P energy: -16.526
bonds (distance) P-C4' energy: -19.006
flat angles C4'-P-C4' energy: -21.085
flat angles P-C4'-P energy: -20.563
tors. eta vs tors. theta energy: -37.738
Dist. restrs. and SS energy: 1.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -358.454695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.454695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.004693 (E_RNA)
where:
Base-Base interactions energy: -237.292
where: short stacking energy: -98.018
Base-Backbone interact. energy: -1.369
local terms energy: -122.343961
where:
bonds (distance) C4'-P energy: -19.725
bonds (distance) P-C4' energy: -27.975
flat angles C4'-P-C4' energy: -26.989
flat angles P-C4'-P energy: -22.422
tors. eta vs tors. theta energy: -25.233
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -319.253076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.253076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.885927 (E_RNA)
where:
Base-Base interactions energy: -194.392
where: short stacking energy: -81.269
Base-Backbone interact. energy: -0.871
local terms energy: -129.623628
where:
bonds (distance) C4'-P energy: -26.774
bonds (distance) P-C4' energy: -33.666
flat angles C4'-P-C4' energy: -25.714
flat angles P-C4'-P energy: -19.292
tors. eta vs tors. theta energy: -24.178
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: 6, replica: 1
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -313.125778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.125778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.761850 (E_RNA)
where:
Base-Base interactions energy: -199.302
where: short stacking energy: -90.517
Base-Backbone interact. energy: -1.037
local terms energy: -117.423479
where:
bonds (distance) C4'-P energy: -23.299
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -23.434
flat angles P-C4'-P energy: -19.383
tors. eta vs tors. theta energy: -22.563
Dist. restrs. and SS energy: 4.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -276.390718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.390718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.538746 (E_RNA)
where:
Base-Base interactions energy: -179.696
where: short stacking energy: -70.344
Base-Backbone interact. energy: -0.422
local terms energy: -97.752734
where:
bonds (distance) C4'-P energy: -21.411
bonds (distance) P-C4' energy: -26.300
flat angles C4'-P-C4' energy: -21.009
flat angles P-C4'-P energy: -15.776
tors. eta vs tors. theta energy: -13.256
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -305.084148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.084148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.651599 (E_RNA)
where:
Base-Base interactions energy: -206.775
where: short stacking energy: -96.041
Base-Backbone interact. energy: -0.277
local terms energy: -100.599445
where:
bonds (distance) C4'-P energy: -25.469
bonds (distance) P-C4' energy: -19.224
flat angles C4'-P-C4' energy: -26.982
flat angles P-C4'-P energy: -6.584
tors. eta vs tors. theta energy: -22.340
Dist. restrs. and SS energy: 2.567 (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: 2
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -440.695276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.695276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.857312 (E_RNA)
where:
Base-Base interactions energy: -307.474
where: short stacking energy: -121.281
Base-Backbone interact. energy: -0.630
local terms energy: -132.752348
where:
bonds (distance) C4'-P energy: -26.684
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -29.408
flat angles P-C4'-P energy: -18.332
tors. eta vs tors. theta energy: -31.226
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -401.774504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.774504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.458203 (E_RNA)
where:
Base-Base interactions energy: -262.421
where: short stacking energy: -115.351
Base-Backbone interact. energy: -2.382
local terms energy: -137.654731
where:
bonds (distance) C4'-P energy: -29.817
bonds (distance) P-C4' energy: -26.755
flat angles C4'-P-C4' energy: -29.507
flat angles P-C4'-P energy: -20.223
tors. eta vs tors. theta energy: -31.353
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -361.682456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.682456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.533263 (E_RNA)
where:
Base-Base interactions energy: -257.113
where: short stacking energy: -113.076
Base-Backbone interact. energy: -0.957
local terms energy: -105.462967
where:
bonds (distance) C4'-P energy: -22.924
bonds (distance) P-C4' energy: -20.480
flat angles C4'-P-C4' energy: -20.796
flat angles P-C4'-P energy: -18.137
tors. eta vs tors. theta energy: -23.126
Dist. restrs. and SS energy: 1.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -364.068309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.068309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.659390 (E_RNA)
where:
Base-Base interactions energy: -247.279
where: short stacking energy: -116.401
Base-Backbone interact. energy: -1.978
local terms energy: -117.402591
where:
bonds (distance) C4'-P energy: -17.483
bonds (distance) P-C4' energy: -23.010
flat angles C4'-P-C4' energy: -22.701
flat angles P-C4'-P energy: -23.120
tors. eta vs tors. theta energy: -31.089
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: 5, replica: 1
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -322.497335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.497335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.171131 (E_RNA)
where:
Base-Base interactions energy: -206.078
where: short stacking energy: -88.142
Base-Backbone interact. energy: -0.854
local terms energy: -116.239507
where:
bonds (distance) C4'-P energy: -17.030
bonds (distance) P-C4' energy: -22.521
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -27.204
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -305.551229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.551229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.011737 (E_RNA)
where:
Base-Base interactions energy: -204.077
where: short stacking energy: -80.745
Base-Backbone interact. energy: 0.949
local terms energy: -102.884102
where:
bonds (distance) C4'-P energy: -19.904
bonds (distance) P-C4' energy: -23.432
flat angles C4'-P-C4' energy: -27.669
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -11.254
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -271.715664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.715664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.101570 (E_RNA)
where:
Base-Base interactions energy: -182.540
where: short stacking energy: -77.323
Base-Backbone interact. energy: -1.064
local terms energy: -90.390185
where:
bonds (distance) C4'-P energy: -22.683
bonds (distance) P-C4' energy: -22.574
flat angles C4'-P-C4' energy: -23.464
flat angles P-C4'-P energy: -2.351
tors. eta vs tors. theta energy: -19.318
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -291.018353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.018353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.838950 (E_RNA)
where:
Base-Base interactions energy: -202.104
where: short stacking energy: -83.939
Base-Backbone interact. energy: -0.318
local terms energy: -91.493383
where:
bonds (distance) C4'-P energy: -18.477
bonds (distance) P-C4' energy: -15.993
flat angles C4'-P-C4' energy: -24.563
flat angles P-C4'-P energy: -15.992
tors. eta vs tors. theta energy: -16.469
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -440.693843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.693843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.890894 (E_RNA)
where:
Base-Base interactions energy: -309.192
where: short stacking energy: -119.958
Base-Backbone interact. energy: -0.663
local terms energy: -131.313083
where:
bonds (distance) C4'-P energy: -28.564
bonds (distance) P-C4' energy: -24.399
flat angles C4'-P-C4' energy: -28.973
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -30.006
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -393.890508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.890508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.901559 (E_RNA)
where:
Base-Base interactions energy: -262.320
where: short stacking energy: -109.053
Base-Backbone interact. energy: 0.030
local terms energy: -132.610706
where:
bonds (distance) C4'-P energy: -26.079
bonds (distance) P-C4' energy: -35.540
flat angles C4'-P-C4' energy: -24.073
flat angles P-C4'-P energy: -18.941
tors. eta vs tors. theta energy: -27.978
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: 3, replica: 8
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -355.599634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.599634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.368785 (E_RNA)
where:
Base-Base interactions energy: -237.980
where: short stacking energy: -104.326
Base-Backbone interact. energy: 1.285
local terms energy: -121.673351
where:
bonds (distance) C4'-P energy: -26.386
bonds (distance) P-C4' energy: -28.929
flat angles C4'-P-C4' energy: -23.140
flat angles P-C4'-P energy: -18.353
tors. eta vs tors. theta energy: -24.866
Dist. restrs. and SS energy: 2.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -372.153450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.153450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.483672 (E_RNA)
where:
Base-Base interactions energy: -252.570
where: short stacking energy: -105.601
Base-Backbone interact. energy: -0.378
local terms energy: -120.535019
where:
bonds (distance) C4'-P energy: -19.159
bonds (distance) P-C4' energy: -21.573
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -19.813
tors. eta vs tors. theta energy: -31.116
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: 1
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -317.400930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.400930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.091013 (E_RNA)
where:
Base-Base interactions energy: -194.679
where: short stacking energy: -79.897
Base-Backbone interact. energy: 0.736
local terms energy: -125.148273
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -28.873
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -21.607
tors. eta vs tors. theta energy: -18.437
Dist. restrs. and SS energy: 1.690 (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: 6
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -307.715281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.715281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.402986 (E_RNA)
where:
Base-Base interactions energy: -197.615
where: short stacking energy: -89.107
Base-Backbone interact. energy: -0.371
local terms energy: -114.398893
where:
bonds (distance) C4'-P energy: -29.433
bonds (distance) P-C4' energy: -27.862
flat angles C4'-P-C4' energy: -25.553
flat angles P-C4'-P energy: -10.394
tors. eta vs tors. theta energy: -21.157
Dist. restrs. and SS energy: 2.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -305.288127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.288127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.472064 (E_RNA)
where:
Base-Base interactions energy: -194.855
where: short stacking energy: -82.003
Base-Backbone interact. energy: -0.793
local terms energy: -111.823356
where:
bonds (distance) C4'-P energy: -16.798
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -30.066
flat angles P-C4'-P energy: -17.131
tors. eta vs tors. theta energy: -21.758
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: 8, replica: 5
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -275.536760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.536760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.852237 (E_RNA)
where:
Base-Base interactions energy: -172.529
where: short stacking energy: -76.300
Base-Backbone interact. energy: -1.157
local terms energy: -104.165414
where:
bonds (distance) C4'-P energy: -24.934
bonds (distance) P-C4' energy: -23.915
flat angles C4'-P-C4' energy: -17.147
flat angles P-C4'-P energy: -21.937
tors. eta vs tors. theta energy: -16.232
Dist. restrs. and SS energy: 2.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -400.394571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.394571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.739644 (E_RNA)
where:
Base-Base interactions energy: -267.575
where: short stacking energy: -111.705
Base-Backbone interact. energy: -1.572
local terms energy: -131.592742
where:
bonds (distance) C4'-P energy: -26.898
bonds (distance) P-C4' energy: -26.416
flat angles C4'-P-C4' energy: -29.886
flat angles P-C4'-P energy: -17.075
tors. eta vs tors. theta energy: -31.318
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: 2
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -423.701673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.701673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.600419 (E_RNA)
where:
Base-Base interactions energy: -302.420
where: short stacking energy: -122.092
Base-Backbone interact. energy: -0.879
local terms energy: -121.300894
where:
bonds (distance) C4'-P energy: -21.289
bonds (distance) P-C4' energy: -25.456
flat angles C4'-P-C4' energy: -27.096
flat angles P-C4'-P energy: -15.988
tors. eta vs tors. theta energy: -31.472
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -393.892982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.892982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.081576 (E_RNA)
where:
Base-Base interactions energy: -272.792
where: short stacking energy: -130.631
Base-Backbone interact. energy: -2.167
local terms energy: -119.123023
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -21.651
flat angles C4'-P-C4' energy: -24.104
flat angles P-C4'-P energy: -13.549
tors. eta vs tors. theta energy: -32.128
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -360.103196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.103196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.970457 (E_RNA)
where:
Base-Base interactions energy: -242.996
where: short stacking energy: -106.169
Base-Backbone interact. energy: -0.728
local terms energy: -122.246393
where:
bonds (distance) C4'-P energy: -28.353
bonds (distance) P-C4' energy: -16.721
flat angles C4'-P-C4' energy: -30.379
flat angles P-C4'-P energy: -18.467
tors. eta vs tors. theta energy: -28.326
Dist. restrs. and SS energy: 5.867 (S_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: 128
Temperature: 1.157143
Total energy: -355.981897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.981897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.844982 (E_RNA)
where:
Base-Base interactions energy: -232.728
where: short stacking energy: -103.871
Base-Backbone interact. energy: -2.834
local terms energy: -123.282811
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -30.716
flat angles C4'-P-C4' energy: -25.770
flat angles P-C4'-P energy: -15.290
tors. eta vs tors. theta energy: -24.258
Dist. restrs. and SS energy: 2.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -294.324411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.324411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.485018 (E_RNA)
where:
Base-Base interactions energy: -195.984
where: short stacking energy: -87.497
Base-Backbone interact. energy: -0.361
local terms energy: -101.653115
where:
bonds (distance) C4'-P energy: -20.960
bonds (distance) P-C4' energy: -21.799
flat angles C4'-P-C4' energy: -22.412
flat angles P-C4'-P energy: -10.539
tors. eta vs tors. theta energy: -25.943
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -300.703019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.703019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.943888 (E_RNA)
where:
Base-Base interactions energy: -193.802
where: short stacking energy: -86.962
Base-Backbone interact. energy: -0.481
local terms energy: -107.661046
where:
bonds (distance) C4'-P energy: -22.243
bonds (distance) P-C4' energy: -29.080
flat angles C4'-P-C4' energy: -23.780
flat angles P-C4'-P energy: -16.080
tors. eta vs tors. theta energy: -16.478
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: 8, replica: 5
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -291.545870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.545870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.438906 (E_RNA)
where:
Base-Base interactions energy: -182.120
where: short stacking energy: -77.698
Base-Backbone interact. energy: -0.896
local terms energy: -109.423503
where:
bonds (distance) C4'-P energy: -22.513
bonds (distance) P-C4' energy: -24.702
flat angles C4'-P-C4' energy: -23.342
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -19.611
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -412.787842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.787842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.896631 (E_RNA)
where:
Base-Base interactions energy: -276.586
where: short stacking energy: -124.639
Base-Backbone interact. energy: -0.033
local terms energy: -136.276850
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -27.839
flat angles C4'-P-C4' energy: -32.636
flat angles P-C4'-P energy: -20.649
tors. eta vs tors. theta energy: -31.678
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -427.347349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.347349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.450318 (E_RNA)
where:
Base-Base interactions energy: -293.904
where: short stacking energy: -114.251
Base-Backbone interact. energy: -1.642
local terms energy: -132.904526
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -25.230
flat angles C4'-P-C4' energy: -27.323
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -32.644
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -387.072545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.072545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.945994 (E_RNA)
where:
Base-Base interactions energy: -263.515
where: short stacking energy: -103.259
Base-Backbone interact. energy: -1.124
local terms energy: -124.306858
where:
bonds (distance) C4'-P energy: -27.218
bonds (distance) P-C4' energy: -27.588
flat angles C4'-P-C4' energy: -24.518
flat angles P-C4'-P energy: -15.746
tors. eta vs tors. theta energy: -29.237
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: 4, replica: 1
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -361.157888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.157888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.867783 (E_RNA)
where:
Base-Base interactions energy: -252.224
where: short stacking energy: -100.899
Base-Backbone interact. energy: -1.376
local terms energy: -114.084904
where:
bonds (distance) C4'-P energy: -24.150
bonds (distance) P-C4' energy: -20.039
flat angles C4'-P-C4' energy: -22.806
flat angles P-C4'-P energy: -20.373
tors. eta vs tors. theta energy: -26.718
Dist. restrs. and SS energy: 5.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -358.619385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.619385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.149097 (E_RNA)
where:
Base-Base interactions energy: -251.364
where: short stacking energy: -105.391
Base-Backbone interact. energy: -0.995
local terms energy: -107.790357
where:
bonds (distance) C4'-P energy: -22.241
bonds (distance) P-C4' energy: -26.987
flat angles C4'-P-C4' energy: -18.495
flat angles P-C4'-P energy: -17.297
tors. eta vs tors. theta energy: -22.769
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: 6, replica: 3
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -309.743754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.743754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.954764 (E_RNA)
where:
Base-Base interactions energy: -206.134
where: short stacking energy: -89.031
Base-Backbone interact. energy: -0.246
local terms energy: -105.574896
where:
bonds (distance) C4'-P energy: -24.070
bonds (distance) P-C4' energy: -27.145
flat angles C4'-P-C4' energy: -19.249
flat angles P-C4'-P energy: -13.427
tors. eta vs tors. theta energy: -21.684
Dist. restrs. and SS energy: 2.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -283.916742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.916742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.163526 (E_RNA)
where:
Base-Base interactions energy: -186.156
where: short stacking energy: -71.152
Base-Backbone interact. energy: -0.932
local terms energy: -98.960700
where:
bonds (distance) C4'-P energy: -21.437
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -15.953
flat angles P-C4'-P energy: -17.074
tors. eta vs tors. theta energy: -17.330
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -276.385477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.385477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.026700 (E_RNA)
where:
Base-Base interactions energy: -180.672
where: short stacking energy: -65.658
Base-Backbone interact. energy: -0.952
local terms energy: -96.403037
where:
bonds (distance) C4'-P energy: -24.944
bonds (distance) P-C4' energy: -23.058
flat angles C4'-P-C4' energy: -18.231
flat angles P-C4'-P energy: -15.220
tors. eta vs tors. theta energy: -14.950
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -445.605999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.605999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.764621 (E_RNA)
where:
Base-Base interactions energy: -311.968
where: short stacking energy: -122.023
Base-Backbone interact. energy: -0.546
local terms energy: -133.250694
where:
bonds (distance) C4'-P energy: -24.767
bonds (distance) P-C4' energy: -23.842
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -33.917
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -410.406650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.406650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.095199 (E_RNA)
where:
Base-Base interactions energy: -275.572
where: short stacking energy: -118.666
Base-Backbone interact. energy: 0.233
local terms energy: -135.755625
where:
bonds (distance) C4'-P energy: -29.233
bonds (distance) P-C4' energy: -29.801
flat angles C4'-P-C4' energy: -22.943
flat angles P-C4'-P energy: -22.386
tors. eta vs tors. theta energy: -31.393
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -384.119114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.119114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.629807 (E_RNA)
where:
Base-Base interactions energy: -257.482
where: short stacking energy: -100.367
Base-Backbone interact. energy: -0.390
local terms energy: -126.757581
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -27.193
flat angles C4'-P-C4' energy: -30.392
flat angles P-C4'-P energy: -17.691
tors. eta vs tors. theta energy: -26.394
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -338.733136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.733136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.042782 (E_RNA)
where:
Base-Base interactions energy: -230.113
where: short stacking energy: -92.658
Base-Backbone interact. energy: -0.590
local terms energy: -110.895835
where:
bonds (distance) C4'-P energy: -24.848
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -20.155
flat angles P-C4'-P energy: -10.320
tors. eta vs tors. theta energy: -26.774
Dist. restrs. and SS energy: 2.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -335.780355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.780355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.996826 (E_RNA)
where:
Base-Base interactions energy: -235.397
where: short stacking energy: -96.158
Base-Backbone interact. energy: 2.948
local terms energy: -103.547603
where:
bonds (distance) C4'-P energy: -24.154
bonds (distance) P-C4' energy: -23.341
flat angles C4'-P-C4' energy: -20.759
flat angles P-C4'-P energy: -12.318
tors. eta vs tors. theta energy: -22.976
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -303.592547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.592547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.138284 (E_RNA)
where:
Base-Base interactions energy: -206.748
where: short stacking energy: -83.900
Base-Backbone interact. energy: -0.173
local terms energy: -97.217386
where:
bonds (distance) C4'-P energy: -23.902
bonds (distance) P-C4' energy: -22.553
flat angles C4'-P-C4' energy: -24.349
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -15.413
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -283.524667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.524667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.800426 (E_RNA)
where:
Base-Base interactions energy: -174.187
where: short stacking energy: -82.855
Base-Backbone interact. energy: 0.042
local terms energy: -110.655142
where:
bonds (distance) C4'-P energy: -23.397
bonds (distance) P-C4' energy: -23.255
flat angles C4'-P-C4' energy: -29.535
flat angles P-C4'-P energy: -17.088
tors. eta vs tors. theta energy: -17.380
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -284.092192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.092192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.983034 (E_RNA)
where:
Base-Base interactions energy: -177.288
where: short stacking energy: -72.914
Base-Backbone interact. energy: 3.386
local terms energy: -112.080468
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -22.640
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -17.068
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -441.469838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.469838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.853027 (E_RNA)
where:
Base-Base interactions energy: -311.779
where: short stacking energy: -128.284
Base-Backbone interact. energy: -2.098
local terms energy: -127.975079
where:
bonds (distance) C4'-P energy: -24.100
bonds (distance) P-C4' energy: -26.103
flat angles C4'-P-C4' energy: -25.858
flat angles P-C4'-P energy: -21.019
tors. eta vs tors. theta energy: -30.894
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: 2, replica: 7
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -405.264965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.264965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.681806 (E_RNA)
where:
Base-Base interactions energy: -270.712
where: short stacking energy: -115.662
Base-Backbone interact. energy: -1.929
local terms energy: -133.040812
where:
bonds (distance) C4'-P energy: -27.392
bonds (distance) P-C4' energy: -29.498
flat angles C4'-P-C4' energy: -30.872
flat angles P-C4'-P energy: -17.262
tors. eta vs tors. theta energy: -28.016
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -379.301006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.301006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.762487 (E_RNA)
where:
Base-Base interactions energy: -257.008
where: short stacking energy: -108.548
Base-Backbone interact. energy: -2.024
local terms energy: -122.730829
where:
bonds (distance) C4'-P energy: -23.425
bonds (distance) P-C4' energy: -21.979
flat angles C4'-P-C4' energy: -25.679
flat angles P-C4'-P energy: -18.204
tors. eta vs tors. theta energy: -33.443
Dist. restrs. and SS energy: 2.461 (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: 8
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -367.995746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.995746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.185809 (E_RNA)
where:
Base-Base interactions energy: -256.859
where: short stacking energy: -103.276
Base-Backbone interact. energy: -0.857
local terms energy: -112.945533
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -25.480
flat angles C4'-P-C4' energy: -24.869
flat angles P-C4'-P energy: -14.534
tors. eta vs tors. theta energy: -23.302
Dist. restrs. and SS energy: 2.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -341.318102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.318102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.490858 (E_RNA)
where:
Base-Base interactions energy: -234.258
where: short stacking energy: -94.827
Base-Backbone interact. energy: -0.708
local terms energy: -109.014452
where:
bonds (distance) C4'-P energy: -26.173
bonds (distance) P-C4' energy: -24.647
flat angles C4'-P-C4' energy: -24.562
flat angles P-C4'-P energy: -7.928
tors. eta vs tors. theta energy: -25.704
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -314.766920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.766920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.552299 (E_RNA)
where:
Base-Base interactions energy: -208.069
where: short stacking energy: -105.340
Base-Backbone interact. energy: -0.248
local terms energy: -108.235166
where:
bonds (distance) C4'-P energy: -26.796
bonds (distance) P-C4' energy: -17.115
flat angles C4'-P-C4' energy: -25.553
flat angles P-C4'-P energy: -20.843
tors. eta vs tors. theta energy: -17.928
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: 7, replica: 3
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -268.987751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.987751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.856207 (E_RNA)
where:
Base-Base interactions energy: -184.234
where: short stacking energy: -81.648
Base-Backbone interact. energy: -0.288
local terms energy: -87.333619
where:
bonds (distance) C4'-P energy: -11.348
bonds (distance) P-C4' energy: -22.652
flat angles C4'-P-C4' energy: -21.359
flat angles P-C4'-P energy: -15.873
tors. eta vs tors. theta energy: -16.103
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -261.914185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.914185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.028975 (E_RNA)
where:
Base-Base interactions energy: -172.918
where: short stacking energy: -74.252
Base-Backbone interact. energy: -0.497
local terms energy: -91.613226
where:
bonds (distance) C4'-P energy: -22.988
bonds (distance) P-C4' energy: -20.772
flat angles C4'-P-C4' energy: -25.596
flat angles P-C4'-P energy: -13.118
tors. eta vs tors. theta energy: -9.139
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: 1, replica: 7
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -417.972732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.972732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.980110 (E_RNA)
where:
Base-Base interactions energy: -272.693
where: short stacking energy: -123.014
Base-Backbone interact. energy: -0.428
local terms energy: -144.859497
where:
bonds (distance) C4'-P energy: -24.556
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -31.190
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -34.938
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -427.445958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.445958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.855387 (E_RNA)
where:
Base-Base interactions energy: -297.618
where: short stacking energy: -119.714
Base-Backbone interact. energy: -0.665
local terms energy: -129.572102
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -24.698
flat angles C4'-P-C4' energy: -25.503
flat angles P-C4'-P energy: -16.893
tors. eta vs tors. theta energy: -35.484
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -388.722400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.722400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.703979 (E_RNA)
where:
Base-Base interactions energy: -272.127
where: short stacking energy: -116.691
Base-Backbone interact. energy: 0.427
local terms energy: -118.004048
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -24.160
flat angles P-C4'-P energy: -9.505
tors. eta vs tors. theta energy: -29.863
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: 4, replica: 8
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -379.875581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.875581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.746523 (E_RNA)
where:
Base-Base interactions energy: -258.261
where: short stacking energy: -108.599
Base-Backbone interact. energy: -0.259
local terms energy: -123.226623
where:
bonds (distance) C4'-P energy: -25.293
bonds (distance) P-C4' energy: -27.163
flat angles C4'-P-C4' energy: -29.466
flat angles P-C4'-P energy: -16.675
tors. eta vs tors. theta energy: -24.630
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -300.780106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.780106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.627888 (E_RNA)
where:
Base-Base interactions energy: -199.177
where: short stacking energy: -91.969
Base-Backbone interact. energy: 0.197
local terms energy: -103.648238
where:
bonds (distance) C4'-P energy: -22.159
bonds (distance) P-C4' energy: -20.950
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -15.697
tors. eta vs tors. theta energy: -14.519
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -317.348959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.348959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.505726 (E_RNA)
where:
Base-Base interactions energy: -209.597
where: short stacking energy: -84.154
Base-Backbone interact. energy: -0.345
local terms energy: -110.563937
where:
bonds (distance) C4'-P energy: -27.519
bonds (distance) P-C4' energy: -26.195
flat angles C4'-P-C4' energy: -24.939
flat angles P-C4'-P energy: -13.413
tors. eta vs tors. theta energy: -18.499
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -271.816107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.816107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.580917 (E_RNA)
where:
Base-Base interactions energy: -168.972
where: short stacking energy: -77.627
Base-Backbone interact. energy: -0.376
local terms energy: -105.233293
where:
bonds (distance) C4'-P energy: -27.688
bonds (distance) P-C4' energy: -27.941
flat angles C4'-P-C4' energy: -29.621
flat angles P-C4'-P energy: -13.491
tors. eta vs tors. theta energy: -6.493
Dist. restrs. and SS energy: 2.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -281.042633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.042633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.878818 (E_RNA)
where:
Base-Base interactions energy: -181.543
where: short stacking energy: -77.662
Base-Backbone interact. energy: -0.214
local terms energy: -103.121580
where:
bonds (distance) C4'-P energy: -32.114
bonds (distance) P-C4' energy: -28.233
flat angles C4'-P-C4' energy: -19.976
flat angles P-C4'-P energy: -6.030
tors. eta vs tors. theta energy: -16.768
Dist. restrs. and SS energy: 3.836 (S_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: 133
Temperature: 0.900000
Total energy: -421.123371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.123371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.544208 (E_RNA)
where:
Base-Base interactions energy: -283.449
where: short stacking energy: -123.819
Base-Backbone interact. energy: -0.787
local terms energy: -137.308164
where:
bonds (distance) C4'-P energy: -28.493
bonds (distance) P-C4' energy: -23.699
flat angles C4'-P-C4' energy: -30.506
flat angles P-C4'-P energy: -22.639
tors. eta vs tors. theta energy: -31.971
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -431.200569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.200569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.838583 (E_RNA)
where:
Base-Base interactions energy: -302.196
where: short stacking energy: -122.677
Base-Backbone interact. energy: 1.632
local terms energy: -131.274482
where:
bonds (distance) C4'-P energy: -25.032
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -21.866
flat angles P-C4'-P energy: -20.274
tors. eta vs tors. theta energy: -33.554
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -394.295420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.295420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.137623 (E_RNA)
where:
Base-Base interactions energy: -273.085
where: short stacking energy: -108.982
Base-Backbone interact. energy: -2.898
local terms energy: -119.153931
where:
bonds (distance) C4'-P energy: -25.446
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -26.597
flat angles P-C4'-P energy: -16.845
tors. eta vs tors. theta energy: -27.234
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -371.935033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.935033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.630950 (E_RNA)
where:
Base-Base interactions energy: -258.902
where: short stacking energy: -111.852
Base-Backbone interact. energy: -1.384
local terms energy: -113.345327
where:
bonds (distance) C4'-P energy: -17.261
bonds (distance) P-C4' energy: -23.160
flat angles C4'-P-C4' energy: -25.610
flat angles P-C4'-P energy: -18.983
tors. eta vs tors. theta energy: -28.332
Dist. restrs. and SS energy: 1.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -296.931550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.931550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.211297 (E_RNA)
where:
Base-Base interactions energy: -195.836
where: short stacking energy: -83.294
Base-Backbone interact. energy: -0.602
local terms energy: -104.407642
where:
bonds (distance) C4'-P energy: -19.899
bonds (distance) P-C4' energy: -27.013
flat angles C4'-P-C4' energy: -21.720
flat angles P-C4'-P energy: -19.622
tors. eta vs tors. theta energy: -16.154
Dist. restrs. and SS energy: 3.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -306.101906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.101906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.724964 (E_RNA)
where:
Base-Base interactions energy: -205.926
where: short stacking energy: -88.126
Base-Backbone interact. energy: -0.610
local terms energy: -101.188985
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -18.971
flat angles C4'-P-C4' energy: -27.293
flat angles P-C4'-P energy: -15.561
tors. eta vs tors. theta energy: -16.685
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: 7, replica: 6
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -286.298405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.298405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.368367 (E_RNA)
where:
Base-Base interactions energy: -188.269
where: short stacking energy: -82.474
Base-Backbone interact. energy: -0.483
local terms energy: -104.050790
where:
bonds (distance) C4'-P energy: -20.941
bonds (distance) P-C4' energy: -26.677
flat angles C4'-P-C4' energy: -20.314
flat angles P-C4'-P energy: -13.258
tors. eta vs tors. theta energy: -22.860
Dist. restrs. and SS energy: 6.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -280.374859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.374859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.240828 (E_RNA)
where:
Base-Base interactions energy: -186.643
where: short stacking energy: -77.547
Base-Backbone interact. energy: -0.442
local terms energy: -96.155129
where:
bonds (distance) C4'-P energy: -25.429
bonds (distance) P-C4' energy: -21.515
flat angles C4'-P-C4' energy: -18.176
flat angles P-C4'-P energy: -16.415
tors. eta vs tors. theta energy: -14.620
Dist. restrs. and SS energy: 2.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -445.063729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.063729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.262355 (E_RNA)
where:
Base-Base interactions energy: -309.923
where: short stacking energy: -122.626
Base-Backbone interact. energy: -1.823
local terms energy: -133.516663
where:
bonds (distance) C4'-P energy: -27.496
bonds (distance) P-C4' energy: -28.528
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -15.776
tors. eta vs tors. theta energy: -30.688
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -431.485622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.485622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.217996 (E_RNA)
where:
Base-Base interactions energy: -286.343
where: short stacking energy: -139.441
Base-Backbone interact. energy: -1.622
local terms energy: -144.252766
where:
bonds (distance) C4'-P energy: -27.230
bonds (distance) P-C4' energy: -29.947
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -16.200
tors. eta vs tors. theta energy: -39.544
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -402.038326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.038326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.359304 (E_RNA)
where:
Base-Base interactions energy: -263.558
where: short stacking energy: -113.614
Base-Backbone interact. energy: -1.066
local terms energy: -137.735756
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -28.043
flat angles C4'-P-C4' energy: -30.303
flat angles P-C4'-P energy: -22.412
tors. eta vs tors. theta energy: -29.628
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -390.270645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.270645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.620682 (E_RNA)
where:
Base-Base interactions energy: -264.344
where: short stacking energy: -114.601
Base-Backbone interact. energy: 0.079
local terms energy: -126.354947
where:
bonds (distance) C4'-P energy: -22.870
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -24.801
flat angles P-C4'-P energy: -18.167
tors. eta vs tors. theta energy: -30.948
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -337.805106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.805106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.949327 (E_RNA)
where:
Base-Base interactions energy: -214.534
where: short stacking energy: -90.165
Base-Backbone interact. energy: -0.581
local terms energy: -125.834226
where:
bonds (distance) C4'-P energy: -25.746
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -17.172
tors. eta vs tors. theta energy: -28.383
Dist. restrs. and SS energy: 3.144 (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: 5
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -309.404756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.404756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.468696 (E_RNA)
where:
Base-Base interactions energy: -202.836
where: short stacking energy: -88.897
Base-Backbone interact. energy: -3.345
local terms energy: -107.882976
where:
bonds (distance) C4'-P energy: -19.758
bonds (distance) P-C4' energy: -32.362
flat angles C4'-P-C4' energy: -24.444
flat angles P-C4'-P energy: -16.552
tors. eta vs tors. theta energy: -14.767
Dist. restrs. and SS energy: 4.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -296.224621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.224621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.788176 (E_RNA)
where:
Base-Base interactions energy: -191.049
where: short stacking energy: -92.066
Base-Backbone interact. energy: 1.607
local terms energy: -108.345992
where:
bonds (distance) C4'-P energy: -15.914
bonds (distance) P-C4' energy: -23.565
flat angles C4'-P-C4' energy: -29.282
flat angles P-C4'-P energy: -16.597
tors. eta vs tors. theta energy: -22.988
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -272.237186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.237186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.940231 (E_RNA)
where:
Base-Base interactions energy: -183.454
where: short stacking energy: -77.250
Base-Backbone interact. energy: -0.376
local terms energy: -97.360880
where:
bonds (distance) C4'-P energy: -13.135
bonds (distance) P-C4' energy: -30.731
flat angles C4'-P-C4' energy: -21.758
flat angles P-C4'-P energy: -12.267
tors. eta vs tors. theta energy: -19.469
Dist. restrs. and SS energy: 8.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -451.500426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.500426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.127993 (E_RNA)
where:
Base-Base interactions energy: -314.477
where: short stacking energy: -131.753
Base-Backbone interact. energy: -2.309
local terms energy: -135.341463
where:
bonds (distance) C4'-P energy: -26.664
bonds (distance) P-C4' energy: -24.962
flat angles C4'-P-C4' energy: -34.503
flat angles P-C4'-P energy: -18.626
tors. eta vs tors. theta energy: -30.586
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -426.187980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.187980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.000887 (E_RNA)
where:
Base-Base interactions energy: -300.372
where: short stacking energy: -126.625
Base-Backbone interact. energy: -0.608
local terms energy: -126.020637
where:
bonds (distance) C4'-P energy: -29.619
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -24.673
flat angles P-C4'-P energy: -18.946
tors. eta vs tors. theta energy: -27.234
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -402.323923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.323923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.502566 (E_RNA)
where:
Base-Base interactions energy: -267.348
where: short stacking energy: -119.651
Base-Backbone interact. energy: -1.871
local terms energy: -134.283394
where:
bonds (distance) C4'-P energy: -26.572
bonds (distance) P-C4' energy: -19.264
flat angles C4'-P-C4' energy: -26.528
flat angles P-C4'-P energy: -22.817
tors. eta vs tors. theta energy: -39.102
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: 4, replica: 8
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -364.496949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.496949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.613260 (E_RNA)
where:
Base-Base interactions energy: -244.155
where: short stacking energy: -99.377
Base-Backbone interact. energy: -0.313
local terms energy: -120.145061
where:
bonds (distance) C4'-P energy: -29.932
bonds (distance) P-C4' energy: -23.296
flat angles C4'-P-C4' energy: -28.755
flat angles P-C4'-P energy: -14.554
tors. eta vs tors. theta energy: -23.608
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -368.516698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.516698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.936605 (E_RNA)
where:
Base-Base interactions energy: -262.733
where: short stacking energy: -103.288
Base-Backbone interact. energy: 3.666
local terms energy: -115.869785
where:
bonds (distance) C4'-P energy: -28.559
bonds (distance) P-C4' energy: -28.264
flat angles C4'-P-C4' energy: -25.368
flat angles P-C4'-P energy: -6.138
tors. eta vs tors. theta energy: -27.541
Dist. restrs. and SS energy: 6.420 (S_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: 135
Temperature: 1.221429
Total energy: -308.270650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.270650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.776832 (E_RNA)
where:
Base-Base interactions energy: -195.445
where: short stacking energy: -85.716
Base-Backbone interact. energy: -0.282
local terms energy: -115.049841
where:
bonds (distance) C4'-P energy: -23.832
bonds (distance) P-C4' energy: -26.838
flat angles C4'-P-C4' energy: -26.912
flat angles P-C4'-P energy: -13.924
tors. eta vs tors. theta energy: -23.544
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: 7, replica: 5
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -295.292215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.292215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.323594 (E_RNA)
where:
Base-Base interactions energy: -184.433
where: short stacking energy: -78.185
Base-Backbone interact. energy: -0.630
local terms energy: -112.260742
where:
bonds (distance) C4'-P energy: -27.262
bonds (distance) P-C4' energy: -26.568
flat angles C4'-P-C4' energy: -26.095
flat angles P-C4'-P energy: -10.320
tors. eta vs tors. theta energy: -22.016
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -270.105187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.105187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.378103 (E_RNA)
where:
Base-Base interactions energy: -177.180
where: short stacking energy: -74.743
Base-Backbone interact. energy: -0.606
local terms energy: -95.744697
where:
bonds (distance) C4'-P energy: -13.084
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -27.220
flat angles P-C4'-P energy: -16.985
tors. eta vs tors. theta energy: -14.738
Dist. restrs. and SS energy: 3.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -428.441927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.441927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.285721 (E_RNA)
where:
Base-Base interactions energy: -301.987
where: short stacking energy: -123.857
Base-Backbone interact. energy: -1.144
local terms energy: -126.155599
where:
bonds (distance) C4'-P energy: -26.831
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -29.173
flat angles P-C4'-P energy: -11.543
tors. eta vs tors. theta energy: -29.373
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: 2, replica: 2
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -435.514853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.514853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.464066 (E_RNA)
where:
Base-Base interactions energy: -307.177
where: short stacking energy: -113.075
Base-Backbone interact. energy: -0.957
local terms energy: -128.330167
where:
bonds (distance) C4'-P energy: -24.054
bonds (distance) P-C4' energy: -29.872
flat angles C4'-P-C4' energy: -30.054
flat angles P-C4'-P energy: -13.589
tors. eta vs tors. theta energy: -30.761
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: 7
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -403.540622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.540622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.108039 (E_RNA)
where:
Base-Base interactions energy: -266.477
where: short stacking energy: -117.546
Base-Backbone interact. energy: -1.317
local terms energy: -137.314720
where:
bonds (distance) C4'-P energy: -29.387
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -28.400
flat angles P-C4'-P energy: -19.522
tors. eta vs tors. theta energy: -32.755
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -374.525938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.525938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.662033 (E_RNA)
where:
Base-Base interactions energy: -252.264
where: short stacking energy: -116.198
Base-Backbone interact. energy: -0.082
local terms energy: -123.315713
where:
bonds (distance) C4'-P energy: -24.226
bonds (distance) P-C4' energy: -27.103
flat angles C4'-P-C4' energy: -29.251
flat angles P-C4'-P energy: -14.944
tors. eta vs tors. theta energy: -27.791
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: 1
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -382.224346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.224346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.817986 (E_RNA)
where:
Base-Base interactions energy: -264.777
where: short stacking energy: -104.029
Base-Backbone interact. energy: -1.012
local terms energy: -123.029398
where:
bonds (distance) C4'-P energy: -26.020
bonds (distance) P-C4' energy: -31.032
flat angles C4'-P-C4' energy: -25.100
flat angles P-C4'-P energy: -12.325
tors. eta vs tors. theta energy: -28.553
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: 6, replica: 3
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -307.983790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.983790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.905901 (E_RNA)
where:
Base-Base interactions energy: -205.004
where: short stacking energy: -84.904
Base-Backbone interact. energy: -0.584
local terms energy: -103.318501
where:
bonds (distance) C4'-P energy: -27.177
bonds (distance) P-C4' energy: -21.759
flat angles C4'-P-C4' energy: -27.977
flat angles P-C4'-P energy: -15.288
tors. eta vs tors. theta energy: -11.118
Dist. restrs. and SS energy: 0.922 (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: 5
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -312.344778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.344778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.440545 (E_RNA)
where:
Base-Base interactions energy: -202.958
where: short stacking energy: -92.261
Base-Backbone interact. energy: -0.072
local terms energy: -111.409899
where:
bonds (distance) C4'-P energy: -25.272
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -24.629
flat angles P-C4'-P energy: -16.867
tors. eta vs tors. theta energy: -22.901
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -262.947931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.947931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.269405 (E_RNA)
where:
Base-Base interactions energy: -182.492
where: short stacking energy: -72.761
Base-Backbone interact. energy: 2.906
local terms energy: -86.533863
where:
bonds (distance) C4'-P energy: -26.957
bonds (distance) P-C4' energy: -10.646
flat angles C4'-P-C4' energy: -21.127
flat angles P-C4'-P energy: -15.587
tors. eta vs tors. theta energy: -12.216
Dist. restrs. and SS energy: 2.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -404.426114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.426114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.455871 (E_RNA)
where:
Base-Base interactions energy: -278.442
where: short stacking energy: -113.858
Base-Backbone interact. energy: 1.136
local terms energy: -128.149358
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -24.294
flat angles C4'-P-C4' energy: -27.993
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -29.602
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: 2, replica: 2
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -433.129634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.129634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.107135 (E_RNA)
where:
Base-Base interactions energy: -304.651
where: short stacking energy: -125.888
Base-Backbone interact. energy: -0.696
local terms energy: -128.761025
where:
bonds (distance) C4'-P energy: -22.796
bonds (distance) P-C4' energy: -25.788
flat angles C4'-P-C4' energy: -27.607
flat angles P-C4'-P energy: -20.486
tors. eta vs tors. theta energy: -32.085
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -387.047059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.047059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.164054 (E_RNA)
where:
Base-Base interactions energy: -268.097
where: short stacking energy: -118.609
Base-Backbone interact. energy: -0.112
local terms energy: -118.954842
where:
bonds (distance) C4'-P energy: -20.841
bonds (distance) P-C4' energy: -22.308
flat angles C4'-P-C4' energy: -27.415
flat angles P-C4'-P energy: -21.493
tors. eta vs tors. theta energy: -26.898
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -358.803570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.803570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.181631 (E_RNA)
where:
Base-Base interactions energy: -249.720
where: short stacking energy: -99.505
Base-Backbone interact. energy: -1.069
local terms energy: -109.393105
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -22.221
flat angles C4'-P-C4' energy: -30.346
flat angles P-C4'-P energy: -12.227
tors. eta vs tors. theta energy: -20.406
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -336.444347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.444347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.144313 (E_RNA)
where:
Base-Base interactions energy: -239.058
where: short stacking energy: -103.972
Base-Backbone interact. energy: -0.154
local terms energy: -102.931749
where:
bonds (distance) C4'-P energy: -24.816
bonds (distance) P-C4' energy: -27.703
flat angles C4'-P-C4' energy: -19.259
flat angles P-C4'-P energy: -7.666
tors. eta vs tors. theta energy: -23.489
Dist. restrs. and SS energy: 5.700 (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: 3
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -319.712235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.712235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.412886 (E_RNA)
where:
Base-Base interactions energy: -206.411
where: short stacking energy: -90.960
Base-Backbone interact. energy: 0.088
local terms energy: -114.090006
where:
bonds (distance) C4'-P energy: -27.271
bonds (distance) P-C4' energy: -30.481
flat angles C4'-P-C4' energy: -24.649
flat angles P-C4'-P energy: -15.893
tors. eta vs tors. theta energy: -15.795
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -296.648911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.648911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.294198 (E_RNA)
where:
Base-Base interactions energy: -192.782
where: short stacking energy: -91.835
Base-Backbone interact. energy: 1.134
local terms energy: -106.645865
where:
bonds (distance) C4'-P energy: -20.944
bonds (distance) P-C4' energy: -29.090
flat angles C4'-P-C4' energy: -21.893
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -20.866
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -285.201295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.201295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.316456 (E_RNA)
where:
Base-Base interactions energy: -181.641
where: short stacking energy: -74.111
Base-Backbone interact. energy: -1.478
local terms energy: -107.116521
where:
bonds (distance) C4'-P energy: -22.385
bonds (distance) P-C4' energy: -26.260
flat angles C4'-P-C4' energy: -22.641
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -19.572
Dist. restrs. and SS energy: 4.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -431.667445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.667445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.720409 (E_RNA)
where:
Base-Base interactions energy: -296.747
where: short stacking energy: -132.313
Base-Backbone interact. energy: -0.191
local terms energy: -135.782572
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -28.607
flat angles C4'-P-C4' energy: -26.329
flat angles P-C4'-P energy: -20.048
tors. eta vs tors. theta energy: -32.721
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -421.434520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.434520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.224639 (E_RNA)
where:
Base-Base interactions energy: -295.245
where: short stacking energy: -118.510
Base-Backbone interact. energy: -0.171
local terms energy: -126.808797
where:
bonds (distance) C4'-P energy: -25.823
bonds (distance) P-C4' energy: -30.420
flat angles C4'-P-C4' energy: -28.336
flat angles P-C4'-P energy: -16.400
tors. eta vs tors. theta energy: -25.830
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: 7
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -404.308313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.308313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.516822 (E_RNA)
where:
Base-Base interactions energy: -272.019
where: short stacking energy: -120.828
Base-Backbone interact. energy: -0.315
local terms energy: -132.182929
where:
bonds (distance) C4'-P energy: -27.911
bonds (distance) P-C4' energy: -31.174
flat angles C4'-P-C4' energy: -29.453
flat angles P-C4'-P energy: -16.482
tors. eta vs tors. theta energy: -27.162
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -347.174812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.174812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.961552 (E_RNA)
where:
Base-Base interactions energy: -238.993
where: short stacking energy: -94.744
Base-Backbone interact. energy: -1.242
local terms energy: -107.726625
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -25.550
flat angles C4'-P-C4' energy: -25.201
flat angles P-C4'-P energy: -11.756
tors. eta vs tors. theta energy: -19.402
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: 5, replica: 1
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -348.986574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.986574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.778970 (E_RNA)
where:
Base-Base interactions energy: -239.682
where: short stacking energy: -92.701
Base-Backbone interact. energy: -0.463
local terms energy: -114.634276
where:
bonds (distance) C4'-P energy: -15.700
bonds (distance) P-C4' energy: -29.135
flat angles C4'-P-C4' energy: -26.660
flat angles P-C4'-P energy: -16.841
tors. eta vs tors. theta energy: -26.299
Dist. restrs. and SS energy: 5.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -320.839989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.839989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.041185 (E_RNA)
where:
Base-Base interactions energy: -209.290
where: short stacking energy: -88.465
Base-Backbone interact. energy: 1.428
local terms energy: -115.413265
where:
bonds (distance) C4'-P energy: -23.264
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -21.220
tors. eta vs tors. theta energy: -13.802
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -284.809042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.809042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.789460 (E_RNA)
where:
Base-Base interactions energy: -184.678
where: short stacking energy: -74.440
Base-Backbone interact. energy: -0.691
local terms energy: -104.690911
where:
bonds (distance) C4'-P energy: -30.609
bonds (distance) P-C4' energy: -21.544
flat angles C4'-P-C4' energy: -20.324
flat angles P-C4'-P energy: -13.436
tors. eta vs tors. theta energy: -18.778
Dist. restrs. and SS energy: 3.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -272.357456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.357456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.906292 (E_RNA)
where:
Base-Base interactions energy: -171.493
where: short stacking energy: -73.162
Base-Backbone interact. energy: -0.157
local terms energy: -103.369410
where:
bonds (distance) C4'-P energy: -28.701
bonds (distance) P-C4' energy: -28.502
flat angles C4'-P-C4' energy: -20.861
flat angles P-C4'-P energy: -12.854
tors. eta vs tors. theta energy: -12.451
Dist. restrs. and SS energy: 2.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -423.214629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.214629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.837315 (E_RNA)
where:
Base-Base interactions energy: -292.977
where: short stacking energy: -117.625
Base-Backbone interact. energy: -0.430
local terms energy: -131.430677
where:
bonds (distance) C4'-P energy: -29.391
bonds (distance) P-C4' energy: -19.469
flat angles C4'-P-C4' energy: -30.653
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -32.893
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: 2
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -429.385960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.385960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.458617 (E_RNA)
where:
Base-Base interactions energy: -295.208
where: short stacking energy: -123.230
Base-Backbone interact. energy: -0.480
local terms energy: -134.770210
where:
bonds (distance) C4'-P energy: -28.177
bonds (distance) P-C4' energy: -29.062
flat angles C4'-P-C4' energy: -27.808
flat angles P-C4'-P energy: -17.417
tors. eta vs tors. theta energy: -32.306
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: 3, replica: 7
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -390.098138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.098138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.731754 (E_RNA)
where:
Base-Base interactions energy: -261.342
where: short stacking energy: -117.142
Base-Backbone interact. energy: -0.153
local terms energy: -129.236202
where:
bonds (distance) C4'-P energy: -25.414
bonds (distance) P-C4' energy: -29.290
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -16.158
tors. eta vs tors. theta energy: -30.655
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -374.060845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.060845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.921165 (E_RNA)
where:
Base-Base interactions energy: -261.045
where: short stacking energy: -113.439
Base-Backbone interact. energy: -1.179
local terms energy: -113.696922
where:
bonds (distance) C4'-P energy: -26.421
bonds (distance) P-C4' energy: -25.824
flat angles C4'-P-C4' energy: -22.015
flat angles P-C4'-P energy: -13.566
tors. eta vs tors. theta energy: -25.870
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: 5, replica: 1
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -368.987802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.987802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.114637 (E_RNA)
where:
Base-Base interactions energy: -244.348
where: short stacking energy: -100.493
Base-Backbone interact. energy: -0.584
local terms energy: -129.183076
where:
bonds (distance) C4'-P energy: -27.289
bonds (distance) P-C4' energy: -27.131
flat angles C4'-P-C4' energy: -26.638
flat angles P-C4'-P energy: -19.253
tors. eta vs tors. theta energy: -28.873
Dist. restrs. and SS energy: 5.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -300.646402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.646402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.772330 (E_RNA)
where:
Base-Base interactions energy: -196.770
where: short stacking energy: -84.899
Base-Backbone interact. energy: 0.565
local terms energy: -108.653832
where:
bonds (distance) C4'-P energy: -21.872
bonds (distance) P-C4' energy: -25.867
flat angles C4'-P-C4' energy: -21.849
flat angles P-C4'-P energy: -18.906
tors. eta vs tors. theta energy: -20.160
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -284.156192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.156192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.664119 (E_RNA)
where:
Base-Base interactions energy: -185.486
where: short stacking energy: -87.917
Base-Backbone interact. energy: 0.031
local terms energy: -103.259632
where:
bonds (distance) C4'-P energy: -24.547
bonds (distance) P-C4' energy: -25.823
flat angles C4'-P-C4' energy: -18.014
flat angles P-C4'-P energy: -16.116
tors. eta vs tors. theta energy: -18.759
Dist. restrs. and SS energy: 4.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -269.211466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.211466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.055359 (E_RNA)
where:
Base-Base interactions energy: -170.784
where: short stacking energy: -76.703
Base-Backbone interact. energy: -1.310
local terms energy: -102.961664
where:
bonds (distance) C4'-P energy: -23.581
bonds (distance) P-C4' energy: -24.240
flat angles C4'-P-C4' energy: -22.691
flat angles P-C4'-P energy: -11.067
tors. eta vs tors. theta energy: -21.382
Dist. restrs. and SS energy: 5.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -426.898042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.898042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.774252 (E_RNA)
where:
Base-Base interactions energy: -298.383
where: short stacking energy: -120.748
Base-Backbone interact. energy: -0.942
local terms energy: -128.449614
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -25.838
flat angles C4'-P-C4' energy: -23.599
flat angles P-C4'-P energy: -21.091
tors. eta vs tors. theta energy: -29.794
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -424.183646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.183646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.530608 (E_RNA)
where:
Base-Base interactions energy: -295.385
where: short stacking energy: -113.890
Base-Backbone interact. energy: -2.484
local terms energy: -126.661723
where:
bonds (distance) C4'-P energy: -28.275
bonds (distance) P-C4' energy: -24.269
flat angles C4'-P-C4' energy: -24.002
flat angles P-C4'-P energy: -18.216
tors. eta vs tors. theta energy: -31.899
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -386.182695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.182695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.003412 (E_RNA)
where:
Base-Base interactions energy: -268.092
where: short stacking energy: -119.417
Base-Backbone interact. energy: -1.255
local terms energy: -117.656454
where:
bonds (distance) C4'-P energy: -22.378
bonds (distance) P-C4' energy: -29.918
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -8.273
tors. eta vs tors. theta energy: -25.595
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: 140
Temperature: 1.092857
Total energy: -379.215320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.215320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.353637 (E_RNA)
where:
Base-Base interactions energy: -251.716
where: short stacking energy: -108.026
Base-Backbone interact. energy: -1.162
local terms energy: -126.475520
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -27.067
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -23.966
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -362.846581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.846581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.201859 (E_RNA)
where:
Base-Base interactions energy: -252.931
where: short stacking energy: -100.396
Base-Backbone interact. energy: 0.505
local terms energy: -113.776184
where:
bonds (distance) C4'-P energy: -19.310
bonds (distance) P-C4' energy: -30.910
flat angles C4'-P-C4' energy: -21.328
flat angles P-C4'-P energy: -17.498
tors. eta vs tors. theta energy: -24.730
Dist. restrs. and SS energy: 3.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -300.291244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.291244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.904396 (E_RNA)
where:
Base-Base interactions energy: -199.302
where: short stacking energy: -89.955
Base-Backbone interact. energy: 0.565
local terms energy: -102.772266
where:
bonds (distance) C4'-P energy: -17.966
bonds (distance) P-C4' energy: -20.994
flat angles C4'-P-C4' energy: -27.616
flat angles P-C4'-P energy: -13.360
tors. eta vs tors. theta energy: -22.837
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -283.256873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.256873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.781252 (E_RNA)
where:
Base-Base interactions energy: -180.696
where: short stacking energy: -77.856
Base-Backbone interact. energy: -0.916
local terms energy: -107.293776
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -24.682
flat angles C4'-P-C4' energy: -17.244
flat angles P-C4'-P energy: -15.539
tors. eta vs tors. theta energy: -21.824
Dist. restrs. and SS energy: 5.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -299.170093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.170093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.417279 (E_RNA)
where:
Base-Base interactions energy: -202.754
where: short stacking energy: -84.036
Base-Backbone interact. energy: -2.753
local terms energy: -93.910457
where:
bonds (distance) C4'-P energy: -8.938
bonds (distance) P-C4' energy: -27.386
flat angles C4'-P-C4' energy: -24.151
flat angles P-C4'-P energy: -15.716
tors. eta vs tors. theta energy: -17.718
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -441.160207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.160207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.439935 (E_RNA)
where:
Base-Base interactions energy: -306.690
where: short stacking energy: -125.475
Base-Backbone interact. energy: -0.511
local terms energy: -135.238774
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -32.713
flat angles C4'-P-C4' energy: -26.301
flat angles P-C4'-P energy: -17.240
tors. eta vs tors. theta energy: -33.090
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -432.606172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.606172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.699057 (E_RNA)
where:
Base-Base interactions energy: -302.142
where: short stacking energy: -127.034
Base-Backbone interact. energy: -1.902
local terms energy: -129.655072
where:
bonds (distance) C4'-P energy: -21.778
bonds (distance) P-C4' energy: -29.986
flat angles C4'-P-C4' energy: -23.386
flat angles P-C4'-P energy: -15.596
tors. eta vs tors. theta energy: -38.908
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -387.366012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.366012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.680352 (E_RNA)
where:
Base-Base interactions energy: -265.801
where: short stacking energy: -119.531
Base-Backbone interact. energy: -0.027
local terms energy: -121.852935
where:
bonds (distance) C4'-P energy: -17.447
bonds (distance) P-C4' energy: -24.991
flat angles C4'-P-C4' energy: -26.412
flat angles P-C4'-P energy: -22.985
tors. eta vs tors. theta energy: -30.018
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -376.284457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.284457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.423182 (E_RNA)
where:
Base-Base interactions energy: -270.416
where: short stacking energy: -114.261
Base-Backbone interact. energy: -0.550
local terms energy: -109.457442
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -20.196
flat angles C4'-P-C4' energy: -27.280
flat angles P-C4'-P energy: -10.314
tors. eta vs tors. theta energy: -27.939
Dist. restrs. and SS energy: 4.139 (S_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: 141
Temperature: 1.157143
Total energy: -385.019850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.019850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.190017 (E_RNA)
where:
Base-Base interactions energy: -261.494
where: short stacking energy: -105.667
Base-Backbone interact. energy: -1.504
local terms energy: -122.478363
where:
bonds (distance) C4'-P energy: -29.015
bonds (distance) P-C4' energy: -24.659
flat angles C4'-P-C4' energy: -25.227
flat angles P-C4'-P energy: -18.200
tors. eta vs tors. theta energy: -25.377
Dist. restrs. and SS energy: 0.170 (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: 3
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -299.759713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.759713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.318228 (E_RNA)
where:
Base-Base interactions energy: -189.238
where: short stacking energy: -80.946
Base-Backbone interact. energy: 0.859
local terms energy: -115.800363
where:
bonds (distance) C4'-P energy: -22.608
bonds (distance) P-C4' energy: -33.983
flat angles C4'-P-C4' energy: -22.551
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -13.697
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.862 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -302.252529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.252529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.800548 (E_RNA)
where:
Base-Base interactions energy: -209.359
where: short stacking energy: -97.892
Base-Backbone interact. energy: 0.407
local terms energy: -95.848576
where:
bonds (distance) C4'-P energy: -22.089
bonds (distance) P-C4' energy: -16.917
flat angles C4'-P-C4' energy: -21.905
flat angles P-C4'-P energy: -8.257
tors. eta vs tors. theta energy: -26.680
Dist. restrs. and SS energy: 2.548 (S_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: 141
Temperature: 1.350000
Total energy: -293.909138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.909138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.349899 (E_RNA)
where:
Base-Base interactions energy: -189.010
where: short stacking energy: -80.641
Base-Backbone interact. energy: -0.729
local terms energy: -104.611181
where:
bonds (distance) C4'-P energy: -23.657
bonds (distance) P-C4' energy: -25.726
flat angles C4'-P-C4' energy: -21.031
flat angles P-C4'-P energy: -16.225
tors. eta vs tors. theta energy: -17.973
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -440.754343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.754343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.722854 (E_RNA)
where:
Base-Base interactions energy: -314.716
where: short stacking energy: -132.344
Base-Backbone interact. energy: -1.984
local terms energy: -125.022603
where:
bonds (distance) C4'-P energy: -27.299
bonds (distance) P-C4' energy: -23.317
flat angles C4'-P-C4' energy: -31.479
flat angles P-C4'-P energy: -10.284
tors. eta vs tors. theta energy: -32.643
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: 2, replica: 4
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -428.798718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.798718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.499367 (E_RNA)
where:
Base-Base interactions energy: -293.312
where: short stacking energy: -131.256
Base-Backbone interact. energy: -0.807
local terms energy: -136.379480
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -31.882
flat angles P-C4'-P energy: -21.108
tors. eta vs tors. theta energy: -30.350
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: 3, replica: 8
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -388.231698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.231698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.059709 (E_RNA)
where:
Base-Base interactions energy: -270.521
where: short stacking energy: -123.091
Base-Backbone interact. energy: -0.160
local terms energy: -118.378861
where:
bonds (distance) C4'-P energy: -21.749
bonds (distance) P-C4' energy: -27.620
flat angles C4'-P-C4' energy: -29.379
flat angles P-C4'-P energy: -11.928
tors. eta vs tors. theta energy: -27.703
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -378.042172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.042172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.879487 (E_RNA)
where:
Base-Base interactions energy: -262.352
where: short stacking energy: -112.767
Base-Backbone interact. energy: -0.374
local terms energy: -119.153675
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -30.242
flat angles C4'-P-C4' energy: -25.742
flat angles P-C4'-P energy: -15.684
tors. eta vs tors. theta energy: -26.160
Dist. restrs. and SS energy: 3.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -372.462960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.462960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.712566 (E_RNA)
where:
Base-Base interactions energy: -248.939
where: short stacking energy: -107.054
Base-Backbone interact. energy: -0.755
local terms energy: -123.019377
where:
bonds (distance) C4'-P energy: -26.489
bonds (distance) P-C4' energy: -30.349
flat angles C4'-P-C4' energy: -23.892
flat angles P-C4'-P energy: -14.492
tors. eta vs tors. theta energy: -27.797
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: 3
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -293.994208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.994208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.653821 (E_RNA)
where:
Base-Base interactions energy: -188.932
where: short stacking energy: -87.888
Base-Backbone interact. energy: -0.532
local terms energy: -106.189635
where:
bonds (distance) C4'-P energy: -21.330
bonds (distance) P-C4' energy: -25.543
flat angles C4'-P-C4' energy: -27.335
flat angles P-C4'-P energy: -8.374
tors. eta vs tors. theta energy: -23.608
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -287.673824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.673824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.010432 (E_RNA)
where:
Base-Base interactions energy: -180.147
where: short stacking energy: -82.649
Base-Backbone interact. energy: -0.522
local terms energy: -111.342134
where:
bonds (distance) C4'-P energy: -26.227
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -29.495
flat angles P-C4'-P energy: -9.234
tors. eta vs tors. theta energy: -19.731
Dist. restrs. and SS energy: 4.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -271.364548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.364548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.018716 (E_RNA)
where:
Base-Base interactions energy: -182.562
where: short stacking energy: -76.631
Base-Backbone interact. energy: 0.091
local terms energy: -95.965336
where:
bonds (distance) C4'-P energy: -25.392
bonds (distance) P-C4' energy: -16.858
flat angles C4'-P-C4' energy: -22.537
flat angles P-C4'-P energy: -16.856
tors. eta vs tors. theta energy: -14.322
Dist. restrs. and SS energy: 6.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -441.595529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.595529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.114158 (E_RNA)
where:
Base-Base interactions energy: -309.371
where: short stacking energy: -124.605
Base-Backbone interact. energy: -2.781
local terms energy: -129.962642
where:
bonds (distance) C4'-P energy: -24.442
bonds (distance) P-C4' energy: -25.689
flat angles C4'-P-C4' energy: -32.302
flat angles P-C4'-P energy: -17.518
tors. eta vs tors. theta energy: -30.012
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -423.019118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.019118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.894542 (E_RNA)
where:
Base-Base interactions energy: -293.352
where: short stacking energy: -126.673
Base-Backbone interact. energy: -1.668
local terms energy: -129.874688
where:
bonds (distance) C4'-P energy: -24.809
bonds (distance) P-C4' energy: -27.001
flat angles C4'-P-C4' energy: -28.608
flat angles P-C4'-P energy: -17.811
tors. eta vs tors. theta energy: -31.647
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: 3, replica: 8
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -380.688003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.688003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.605128 (E_RNA)
where:
Base-Base interactions energy: -251.871
where: short stacking energy: -112.752
Base-Backbone interact. energy: -0.139
local terms energy: -130.595331
where:
bonds (distance) C4'-P energy: -28.455
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -27.901
flat angles P-C4'-P energy: -17.835
tors. eta vs tors. theta energy: -28.033
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: 4, replica: 7
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -391.458604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.458604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.751997 (E_RNA)
where:
Base-Base interactions energy: -272.147
where: short stacking energy: -114.878
Base-Backbone interact. energy: 0.430
local terms energy: -120.034382
where:
bonds (distance) C4'-P energy: -15.820
bonds (distance) P-C4' energy: -20.070
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -30.167
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -348.163822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.163822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.590708 (E_RNA)
where:
Base-Base interactions energy: -242.983
where: short stacking energy: -99.012
Base-Backbone interact. energy: -1.441
local terms energy: -109.167471
where:
bonds (distance) C4'-P energy: -18.635
bonds (distance) P-C4' energy: -29.076
flat angles C4'-P-C4' energy: -22.170
flat angles P-C4'-P energy: -13.555
tors. eta vs tors. theta energy: -25.730
Dist. restrs. and SS energy: 5.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -304.992816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.992816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.609199 (E_RNA)
where:
Base-Base interactions energy: -202.321
where: short stacking energy: -89.473
Base-Backbone interact. energy: -0.481
local terms energy: -106.530435
where:
bonds (distance) C4'-P energy: -21.585
bonds (distance) P-C4' energy: -27.893
flat angles C4'-P-C4' energy: -22.522
flat angles P-C4'-P energy: -17.975
tors. eta vs tors. theta energy: -16.556
Dist. restrs. and SS energy: 3.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -278.836794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.836794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.809624 (E_RNA)
where:
Base-Base interactions energy: -197.766
where: short stacking energy: -83.308
Base-Backbone interact. energy: -0.476
local terms energy: -83.088817
where:
bonds (distance) C4'-P energy: -17.805
bonds (distance) P-C4' energy: -27.737
flat angles C4'-P-C4' energy: -18.281
flat angles P-C4'-P energy: -8.353
tors. eta vs tors. theta energy: -10.913
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -306.656373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.656373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.571913 (E_RNA)
where:
Base-Base interactions energy: -199.206
where: short stacking energy: -84.774
Base-Backbone interact. energy: 2.291
local terms energy: -110.657087
where:
bonds (distance) C4'-P energy: -23.971
bonds (distance) P-C4' energy: -21.787
flat angles C4'-P-C4' energy: -31.189
flat angles P-C4'-P energy: -17.458
tors. eta vs tors. theta energy: -16.252
Dist. restrs. and SS energy: 0.916 (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: 2
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -425.674061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.674061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.035023 (E_RNA)
where:
Base-Base interactions energy: -293.975
where: short stacking energy: -109.813
Base-Backbone interact. energy: -0.748
local terms energy: -131.311827
where:
bonds (distance) C4'-P energy: -28.700
bonds (distance) P-C4' energy: -27.204
flat angles C4'-P-C4' energy: -30.013
flat angles P-C4'-P energy: -14.361
tors. eta vs tors. theta energy: -31.033
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -426.331677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.331677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.632842 (E_RNA)
where:
Base-Base interactions energy: -302.726
where: short stacking energy: -135.956
Base-Backbone interact. energy: -1.748
local terms energy: -123.158848
where:
bonds (distance) C4'-P energy: -18.426
bonds (distance) P-C4' energy: -26.427
flat angles C4'-P-C4' energy: -21.425
flat angles P-C4'-P energy: -18.538
tors. eta vs tors. theta energy: -38.343
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -398.542942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.542942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.588930 (E_RNA)
where:
Base-Base interactions energy: -268.505
where: short stacking energy: -115.143
Base-Backbone interact. energy: 1.181
local terms energy: -131.264870
where:
bonds (distance) C4'-P energy: -23.530
bonds (distance) P-C4' energy: -27.315
flat angles C4'-P-C4' energy: -27.256
flat angles P-C4'-P energy: -22.282
tors. eta vs tors. theta energy: -30.883
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -353.249453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.249453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.602978 (E_RNA)
where:
Base-Base interactions energy: -239.976
where: short stacking energy: -105.578
Base-Backbone interact. energy: -0.409
local terms energy: -114.218613
where:
bonds (distance) C4'-P energy: -21.775
bonds (distance) P-C4' energy: -27.037
flat angles C4'-P-C4' energy: -28.268
flat angles P-C4'-P energy: -17.776
tors. eta vs tors. theta energy: -19.364
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -365.625135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.625135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.186670 (E_RNA)
where:
Base-Base interactions energy: -260.934
where: short stacking energy: -104.403
Base-Backbone interact. energy: -0.125
local terms energy: -109.127781
where:
bonds (distance) C4'-P energy: -21.306
bonds (distance) P-C4' energy: -29.030
flat angles C4'-P-C4' energy: -25.381
flat angles P-C4'-P energy: -11.219
tors. eta vs tors. theta energy: -22.193
Dist. restrs. and SS energy: 4.562 (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: 5
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -289.213936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.213936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.666719 (E_RNA)
where:
Base-Base interactions energy: -190.786
where: short stacking energy: -92.217
Base-Backbone interact. energy: -0.415
local terms energy: -101.466239
where:
bonds (distance) C4'-P energy: -18.722
bonds (distance) P-C4' energy: -22.040
flat angles C4'-P-C4' energy: -23.037
flat angles P-C4'-P energy: -18.971
tors. eta vs tors. theta energy: -18.696
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: 7, replica: 6
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -294.665448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.665448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.780769 (E_RNA)
where:
Base-Base interactions energy: -192.271
where: short stacking energy: -83.752
Base-Backbone interact. energy: -1.120
local terms energy: -102.389506
where:
bonds (distance) C4'-P energy: -29.578
bonds (distance) P-C4' energy: -19.247
flat angles C4'-P-C4' energy: -23.147
flat angles P-C4'-P energy: -13.938
tors. eta vs tors. theta energy: -16.479
Dist. restrs. and SS energy: 1.115 (S_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: 144
Temperature: 1.350000
Total energy: -281.545068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.545068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.773395 (E_RNA)
where:
Base-Base interactions energy: -183.058
where: short stacking energy: -77.702
Base-Backbone interact. energy: -2.070
local terms energy: -97.644892
where:
bonds (distance) C4'-P energy: -19.406
bonds (distance) P-C4' energy: -21.963
flat angles C4'-P-C4' energy: -20.900
flat angles P-C4'-P energy: -23.134
tors. eta vs tors. theta energy: -12.241
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -430.405325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.405325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.452562 (E_RNA)
where:
Base-Base interactions energy: -298.874
where: short stacking energy: -122.098
Base-Backbone interact. energy: -1.900
local terms energy: -129.678262
where:
bonds (distance) C4'-P energy: -24.782
bonds (distance) P-C4' energy: -21.982
flat angles C4'-P-C4' energy: -31.136
flat angles P-C4'-P energy: -21.562
tors. eta vs tors. theta energy: -30.217
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -435.384665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.384665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.937095 (E_RNA)
where:
Base-Base interactions energy: -301.830
where: short stacking energy: -123.096
Base-Backbone interact. energy: -3.928
local terms energy: -131.179110
where:
bonds (distance) C4'-P energy: -24.010
bonds (distance) P-C4' energy: -28.294
flat angles C4'-P-C4' energy: -29.403
flat angles P-C4'-P energy: -11.620
tors. eta vs tors. theta energy: -37.853
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -384.394303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.394303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.518598 (E_RNA)
where:
Base-Base interactions energy: -257.652
where: short stacking energy: -113.246
Base-Backbone interact. energy: 0.775
local terms energy: -127.641864
where:
bonds (distance) C4'-P energy: -30.703
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -28.567
flat angles P-C4'-P energy: -19.805
tors. eta vs tors. theta energy: -28.417
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -373.334724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.334724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.890686 (E_RNA)
where:
Base-Base interactions energy: -262.655
where: short stacking energy: -107.645
Base-Backbone interact. energy: 0.124
local terms energy: -111.359252
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -28.420
flat angles P-C4'-P energy: -13.537
tors. eta vs tors. theta energy: -20.984
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: 5, replica: 1
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -365.364367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.364367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.536527 (E_RNA)
where:
Base-Base interactions energy: -254.624
where: short stacking energy: -104.781
Base-Backbone interact. energy: -0.351
local terms energy: -116.808592
where:
bonds (distance) C4'-P energy: -26.936
bonds (distance) P-C4' energy: -25.328
flat angles C4'-P-C4' energy: -23.810
flat angles P-C4'-P energy: -11.785
tors. eta vs tors. theta energy: -28.951
Dist. restrs. and SS energy: 6.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -304.841066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.841066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.081302 (E_RNA)
where:
Base-Base interactions energy: -190.820
where: short stacking energy: -81.083
Base-Backbone interact. energy: -0.143
local terms energy: -114.550731
where:
bonds (distance) C4'-P energy: -24.632
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -20.474
flat angles P-C4'-P energy: -22.114
tors. eta vs tors. theta energy: -18.875
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -278.899786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.899786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.955319 (E_RNA)
where:
Base-Base interactions energy: -192.637
where: short stacking energy: -71.248
Base-Backbone interact. energy: -1.218
local terms energy: -86.100086
where:
bonds (distance) C4'-P energy: -24.083
bonds (distance) P-C4' energy: -22.015
flat angles C4'-P-C4' energy: -18.825
flat angles P-C4'-P energy: -8.124
tors. eta vs tors. theta energy: -13.053
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -284.857689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.857689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.272396 (E_RNA)
where:
Base-Base interactions energy: -187.138
where: short stacking energy: -86.068
Base-Backbone interact. energy: -1.254
local terms energy: -97.880071
where:
bonds (distance) C4'-P energy: -24.882
bonds (distance) P-C4' energy: -15.999
flat angles C4'-P-C4' energy: -23.086
flat angles P-C4'-P energy: -15.280
tors. eta vs tors. theta energy: -18.634
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: 1, replica: 2
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -428.324170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.324170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.918220 (E_RNA)
where:
Base-Base interactions energy: -295.912
where: short stacking energy: -116.170
Base-Backbone interact. energy: -0.500
local terms energy: -132.506251
where:
bonds (distance) C4'-P energy: -24.344
bonds (distance) P-C4' energy: -29.197
flat angles C4'-P-C4' energy: -27.309
flat angles P-C4'-P energy: -21.000
tors. eta vs tors. theta energy: -30.657
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -426.858259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.858259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.259104 (E_RNA)
where:
Base-Base interactions energy: -296.625
where: short stacking energy: -129.779
Base-Backbone interact. energy: -1.276
local terms energy: -131.358568
where:
bonds (distance) C4'-P energy: -20.075
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -27.758
flat angles P-C4'-P energy: -20.804
tors. eta vs tors. theta energy: -34.774
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: 3, replica: 7
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -381.096668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.096668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.592715 (E_RNA)
where:
Base-Base interactions energy: -244.773
where: short stacking energy: -105.137
Base-Backbone interact. energy: -1.159
local terms energy: -135.659820
where:
bonds (distance) C4'-P energy: -27.163
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -19.915
tors. eta vs tors. theta energy: -28.589
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -380.370561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.370561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.934996 (E_RNA)
where:
Base-Base interactions energy: -267.706
where: short stacking energy: -113.196
Base-Backbone interact. energy: 0.582
local terms energy: -114.811657
where:
bonds (distance) C4'-P energy: -22.996
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -23.977
flat angles P-C4'-P energy: -20.286
tors. eta vs tors. theta energy: -20.026
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -372.060539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.060539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.209777 (E_RNA)
where:
Base-Base interactions energy: -265.139
where: short stacking energy: -108.971
Base-Backbone interact. energy: -0.806
local terms energy: -111.264743
where:
bonds (distance) C4'-P energy: -14.570
bonds (distance) P-C4' energy: -26.213
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -15.674
tors. eta vs tors. theta energy: -26.911
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: 6, replica: 6
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -299.230591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.230591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.228137 (E_RNA)
where:
Base-Base interactions energy: -186.891
where: short stacking energy: -77.792
Base-Backbone interact. energy: -2.599
local terms energy: -111.738302
where:
bonds (distance) C4'-P energy: -27.714
bonds (distance) P-C4' energy: -17.898
flat angles C4'-P-C4' energy: -26.569
flat angles P-C4'-P energy: -20.258
tors. eta vs tors. theta energy: -19.300
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: 7, replica: 5
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -287.965857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.965857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.593096 (E_RNA)
where:
Base-Base interactions energy: -186.320
where: short stacking energy: -77.965
Base-Backbone interact. energy: -1.227
local terms energy: -101.045613
where:
bonds (distance) C4'-P energy: -22.956
bonds (distance) P-C4' energy: -20.468
flat angles C4'-P-C4' energy: -27.395
flat angles P-C4'-P energy: -11.419
tors. eta vs tors. theta energy: -18.807
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -270.097387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.097387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.491143 (E_RNA)
where:
Base-Base interactions energy: -183.834
where: short stacking energy: -82.422
Base-Backbone interact. energy: -0.384
local terms energy: -90.272942
where:
bonds (distance) C4'-P energy: -20.061
bonds (distance) P-C4' energy: -19.866
flat angles C4'-P-C4' energy: -19.665
flat angles P-C4'-P energy: -17.640
tors. eta vs tors. theta energy: -13.040
Dist. restrs. and SS energy: 4.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -431.108578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.108578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.488815 (E_RNA)
where:
Base-Base interactions energy: -308.162
where: short stacking energy: -121.878
Base-Backbone interact. energy: -0.696
local terms energy: -122.630099
where:
bonds (distance) C4'-P energy: -22.192
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -25.621
flat angles P-C4'-P energy: -18.225
tors. eta vs tors. theta energy: -31.658
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -430.636295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.636295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.554494 (E_RNA)
where:
Base-Base interactions energy: -295.215
where: short stacking energy: -125.361
Base-Backbone interact. energy: -2.528
local terms energy: -134.810774
where:
bonds (distance) C4'-P energy: -30.256
bonds (distance) P-C4' energy: -29.606
flat angles C4'-P-C4' energy: -20.849
flat angles P-C4'-P energy: -18.198
tors. eta vs tors. theta energy: -35.902
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: 3, replica: 7
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -381.965460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.965460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.519529 (E_RNA)
where:
Base-Base interactions energy: -266.348
where: short stacking energy: -111.838
Base-Backbone interact. energy: -0.640
local terms energy: -115.530599
where:
bonds (distance) C4'-P energy: -23.313
bonds (distance) P-C4' energy: -26.349
flat angles C4'-P-C4' energy: -23.329
flat angles P-C4'-P energy: -15.656
tors. eta vs tors. theta energy: -26.883
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -386.556814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.556814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.096324 (E_RNA)
where:
Base-Base interactions energy: -272.138
where: short stacking energy: -113.721
Base-Backbone interact. energy: -1.683
local terms energy: -117.274841
where:
bonds (distance) C4'-P energy: -24.803
bonds (distance) P-C4' energy: -23.787
flat angles C4'-P-C4' energy: -24.917
flat angles P-C4'-P energy: -13.951
tors. eta vs tors. theta energy: -29.817
Dist. restrs. and SS energy: 4.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -370.980910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.980910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.594642 (E_RNA)
where:
Base-Base interactions energy: -243.399
where: short stacking energy: -112.170
Base-Backbone interact. energy: -0.527
local terms energy: -128.668276
where:
bonds (distance) C4'-P energy: -21.501
bonds (distance) P-C4' energy: -30.626
flat angles C4'-P-C4' energy: -25.508
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -27.820
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: 6, replica: 5
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -311.471687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.471687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.546084 (E_RNA)
where:
Base-Base interactions energy: -201.136
where: short stacking energy: -91.241
Base-Backbone interact. energy: -0.595
local terms energy: -110.815166
where:
bonds (distance) C4'-P energy: -29.005
bonds (distance) P-C4' energy: -23.529
flat angles C4'-P-C4' energy: -26.540
flat angles P-C4'-P energy: -14.379
tors. eta vs tors. theta energy: -17.363
Dist. restrs. and SS energy: 1.074 (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: 6
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -281.091434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.091434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.293731 (E_RNA)
where:
Base-Base interactions energy: -187.353
where: short stacking energy: -76.654
Base-Backbone interact. energy: 0.431
local terms energy: -96.371740
where:
bonds (distance) C4'-P energy: -24.439
bonds (distance) P-C4' energy: -24.052
flat angles C4'-P-C4' energy: -24.561
flat angles P-C4'-P energy: -11.914
tors. eta vs tors. theta energy: -11.406
Dist. restrs. and SS energy: 2.202 (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: 3
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -269.749094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.749094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.130774 (E_RNA)
where:
Base-Base interactions energy: -185.567
where: short stacking energy: -78.812
Base-Backbone interact. energy: -0.513
local terms energy: -85.051598
where:
bonds (distance) C4'-P energy: -21.782
bonds (distance) P-C4' energy: -25.028
flat angles C4'-P-C4' energy: -14.903
flat angles P-C4'-P energy: -10.109
tors. eta vs tors. theta energy: -13.229
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: 1, replica: 4
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -450.795778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.795778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.447990 (E_RNA)
where:
Base-Base interactions energy: -305.958
where: short stacking energy: -131.241
Base-Backbone interact. energy: -1.625
local terms energy: -143.864540
where:
bonds (distance) C4'-P energy: -21.774
bonds (distance) P-C4' energy: -31.842
flat angles C4'-P-C4' energy: -29.811
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: -38.978
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -422.501285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.501285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.810167 (E_RNA)
where:
Base-Base interactions energy: -293.240
where: short stacking energy: -111.569
Base-Backbone interact. energy: -1.374
local terms energy: -128.196242
where:
bonds (distance) C4'-P energy: -29.345
bonds (distance) P-C4' energy: -23.947
flat angles C4'-P-C4' energy: -26.790
flat angles P-C4'-P energy: -19.165
tors. eta vs tors. theta energy: -28.949
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -391.052561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.052561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.696730 (E_RNA)
where:
Base-Base interactions energy: -272.559
where: short stacking energy: -110.958
Base-Backbone interact. energy: -0.174
local terms energy: -123.963285
where:
bonds (distance) C4'-P energy: -29.313
bonds (distance) P-C4' energy: -23.740
flat angles C4'-P-C4' energy: -25.293
flat angles P-C4'-P energy: -17.804
tors. eta vs tors. theta energy: -27.813
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: 4, replica: 7
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -373.898991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.898991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.289851 (E_RNA)
where:
Base-Base interactions energy: -247.976
where: short stacking energy: -99.015
Base-Backbone interact. energy: -2.783
local terms energy: -123.530611
where:
bonds (distance) C4'-P energy: -23.189
bonds (distance) P-C4' energy: -31.756
flat angles C4'-P-C4' energy: -28.294
flat angles P-C4'-P energy: -15.325
tors. eta vs tors. theta energy: -24.966
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -356.897070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.897070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.170658 (E_RNA)
where:
Base-Base interactions energy: -245.705
where: short stacking energy: -114.094
Base-Backbone interact. energy: -1.105
local terms energy: -110.360642
where:
bonds (distance) C4'-P energy: -20.809
bonds (distance) P-C4' energy: -21.355
flat angles C4'-P-C4' energy: -25.312
flat angles P-C4'-P energy: -19.437
tors. eta vs tors. theta energy: -23.448
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: 6, replica: 5
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -293.295802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.295802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.600078 (E_RNA)
where:
Base-Base interactions energy: -194.580
where: short stacking energy: -78.084
Base-Backbone interact. energy: -0.803
local terms energy: -100.217036
where:
bonds (distance) C4'-P energy: -24.901
bonds (distance) P-C4' energy: -16.676
flat angles C4'-P-C4' energy: -23.955
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -15.645
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -297.604364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.604364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.538820 (E_RNA)
where:
Base-Base interactions energy: -200.106
where: short stacking energy: -83.318
Base-Backbone interact. energy: 1.815
local terms energy: -100.248348
where:
bonds (distance) C4'-P energy: -21.134
bonds (distance) P-C4' energy: -24.726
flat angles C4'-P-C4' energy: -26.522
flat angles P-C4'-P energy: -12.871
tors. eta vs tors. theta energy: -14.995
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -271.724943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.724943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.113679 (E_RNA)
where:
Base-Base interactions energy: -185.137
where: short stacking energy: -87.356
Base-Backbone interact. energy: -0.525
local terms energy: -91.451757
where:
bonds (distance) C4'-P energy: -22.937
bonds (distance) P-C4' energy: -20.630
flat angles C4'-P-C4' energy: -16.898
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -13.477
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: 4
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -447.713054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.713054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.121424 (E_RNA)
where:
Base-Base interactions energy: -301.728
where: short stacking energy: -139.280
Base-Backbone interact. energy: -2.212
local terms energy: -145.180855
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -26.943
flat angles C4'-P-C4' energy: -27.298
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -39.429
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -405.794588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.794588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.587495 (E_RNA)
where:
Base-Base interactions energy: -279.455
where: short stacking energy: -110.406
Base-Backbone interact. energy: -0.120
local terms energy: -132.012255
where:
bonds (distance) C4'-P energy: -29.573
bonds (distance) P-C4' energy: -28.736
flat angles C4'-P-C4' energy: -25.428
flat angles P-C4'-P energy: -18.836
tors. eta vs tors. theta energy: -29.439
Dist. restrs. and SS energy: 5.793 (S_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: 149
Temperature: 1.028571
Total energy: -419.358116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.358116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.963937 (E_RNA)
where:
Base-Base interactions energy: -283.435
where: short stacking energy: -115.666
Base-Backbone interact. energy: -0.582
local terms energy: -135.947040
where:
bonds (distance) C4'-P energy: -22.493
bonds (distance) P-C4' energy: -29.685
flat angles C4'-P-C4' energy: -29.282
flat angles P-C4'-P energy: -19.212
tors. eta vs tors. theta energy: -35.275
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -367.143462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.143462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.615559 (E_RNA)
where:
Base-Base interactions energy: -259.738
where: short stacking energy: -107.085
Base-Backbone interact. energy: 3.446
local terms energy: -112.323632
where:
bonds (distance) C4'-P energy: -25.368
bonds (distance) P-C4' energy: -23.283
flat angles C4'-P-C4' energy: -22.249
flat angles P-C4'-P energy: -18.316
tors. eta vs tors. theta energy: -23.108
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -348.057969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.057969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.269367 (E_RNA)
where:
Base-Base interactions energy: -230.373
where: short stacking energy: -96.215
Base-Backbone interact. energy: -1.469
local terms energy: -116.427841
where:
bonds (distance) C4'-P energy: -21.797
bonds (distance) P-C4' energy: -21.920
flat angles C4'-P-C4' energy: -24.496
flat angles P-C4'-P energy: -19.711
tors. eta vs tors. theta energy: -28.504
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -304.957195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.957195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.769086 (E_RNA)
where:
Base-Base interactions energy: -192.754
where: short stacking energy: -81.855
Base-Backbone interact. energy: -0.474
local terms energy: -113.540953
where:
bonds (distance) C4'-P energy: -22.701
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -18.572
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -22.127
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -288.129020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.129020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.817695 (E_RNA)
where:
Base-Base interactions energy: -188.404
where: short stacking energy: -80.190
Base-Backbone interact. energy: -0.716
local terms energy: -102.697199
where:
bonds (distance) C4'-P energy: -27.064
bonds (distance) P-C4' energy: -23.689
flat angles C4'-P-C4' energy: -21.517
flat angles P-C4'-P energy: -16.440
tors. eta vs tors. theta energy: -13.987
Dist. restrs. and SS energy: 3.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -282.219441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.219441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.947567 (E_RNA)
where:
Base-Base interactions energy: -189.831
where: short stacking energy: -86.878
Base-Backbone interact. energy: -0.086
local terms energy: -98.030810
where:
bonds (distance) C4'-P energy: -17.992
bonds (distance) P-C4' energy: -24.424
flat angles C4'-P-C4' energy: -20.297
flat angles P-C4'-P energy: -17.688
tors. eta vs tors. theta energy: -17.630
Dist. restrs. and SS energy: 5.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -445.904855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.904855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.165471 (E_RNA)
where:
Base-Base interactions energy: -312.333
where: short stacking energy: -131.086
Base-Backbone interact. energy: -1.673
local terms energy: -134.159141
where:
bonds (distance) C4'-P energy: -24.349
bonds (distance) P-C4' energy: -26.189
flat angles C4'-P-C4' energy: -30.655
flat angles P-C4'-P energy: -17.872
tors. eta vs tors. theta energy: -35.095
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: 2, replica: 1
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -417.343805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.343805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.038674 (E_RNA)
where:
Base-Base interactions energy: -283.031
where: short stacking energy: -125.214
Base-Backbone interact. energy: -0.125
local terms energy: -139.882489
where:
bonds (distance) C4'-P energy: -25.223
bonds (distance) P-C4' energy: -27.617
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -33.188
Dist. restrs. and SS energy: 5.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -375.170039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.170039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.095333 (E_RNA)
where:
Base-Base interactions energy: -247.103
where: short stacking energy: -103.652
Base-Backbone interact. energy: -0.500
local terms energy: -129.492471
where:
bonds (distance) C4'-P energy: -22.624
bonds (distance) P-C4' energy: -26.043
flat angles C4'-P-C4' energy: -29.434
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -28.290
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -391.003650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.003650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.023744 (E_RNA)
where:
Base-Base interactions energy: -278.416
where: short stacking energy: -111.405
Base-Backbone interact. energy: -0.589
local terms energy: -113.018370
where:
bonds (distance) C4'-P energy: -18.650
bonds (distance) P-C4' energy: -26.297
flat angles C4'-P-C4' energy: -27.818
flat angles P-C4'-P energy: -12.943
tors. eta vs tors. theta energy: -27.310
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -373.815593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.815593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.275887 (E_RNA)
where:
Base-Base interactions energy: -254.760
where: short stacking energy: -118.762
Base-Backbone interact. energy: 0.172
local terms energy: -119.687905
where:
bonds (distance) C4'-P energy: -20.903
bonds (distance) P-C4' energy: -22.773
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -16.512
tors. eta vs tors. theta energy: -29.491
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: 6, replica: 3
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -288.248529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.248529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.606028 (E_RNA)
where:
Base-Base interactions energy: -193.847
where: short stacking energy: -81.449
Base-Backbone interact. energy: 2.765
local terms energy: -97.523743
where:
bonds (distance) C4'-P energy: -25.608
bonds (distance) P-C4' energy: -26.266
flat angles C4'-P-C4' energy: -18.539
flat angles P-C4'-P energy: -14.263
tors. eta vs tors. theta energy: -12.849
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -295.072226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.072226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.811448 (E_RNA)
where:
Base-Base interactions energy: -196.380
where: short stacking energy: -85.957
Base-Backbone interact. energy: -0.193
local terms energy: -104.244331
where:
bonds (distance) C4'-P energy: -22.059
bonds (distance) P-C4' energy: -25.296
flat angles C4'-P-C4' energy: -24.447
flat angles P-C4'-P energy: -16.317
tors. eta vs tors. theta energy: -16.126
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.006 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -268.816950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.816950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.449319 (E_RNA)
where:
Base-Base interactions energy: -183.166
where: short stacking energy: -78.855
Base-Backbone interact. energy: -0.104
local terms energy: -89.179277
where:
bonds (distance) C4'-P energy: -21.860
bonds (distance) P-C4' energy: -20.532
flat angles C4'-P-C4' energy: -19.150
flat angles P-C4'-P energy: -15.506
tors. eta vs tors. theta energy: -12.131
Dist. restrs. and SS energy: 3.632 (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: 4
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -442.124049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.124049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.189987 (E_RNA)
where:
Base-Base interactions energy: -295.980
where: short stacking energy: -127.864
Base-Backbone interact. energy: -2.827
local terms energy: -144.382467
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -27.426
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -22.861
tors. eta vs tors. theta energy: -34.785
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -391.902445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.902445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.505366 (E_RNA)
where:
Base-Base interactions energy: -266.680
where: short stacking energy: -113.966
Base-Backbone interact. energy: -0.232
local terms energy: -126.594040
where:
bonds (distance) C4'-P energy: -26.837
bonds (distance) P-C4' energy: -23.227
flat angles C4'-P-C4' energy: -23.701
flat angles P-C4'-P energy: -24.279
tors. eta vs tors. theta energy: -28.549
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: 3, replica: 1
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -395.468630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.468630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.881079 (E_RNA)
where:
Base-Base interactions energy: -275.984
where: short stacking energy: -118.078
Base-Backbone interact. energy: -1.860
local terms energy: -124.036454
where:
bonds (distance) C4'-P energy: -29.232
bonds (distance) P-C4' energy: -24.185
flat angles C4'-P-C4' energy: -25.602
flat angles P-C4'-P energy: -18.831
tors. eta vs tors. theta energy: -26.186
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: 4, replica: 2
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -397.467407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.467407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.057985 (E_RNA)
where:
Base-Base interactions energy: -267.860
where: short stacking energy: -108.167
Base-Backbone interact. energy: -0.439
local terms energy: -129.758827
where:
bonds (distance) C4'-P energy: -20.352
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -27.931
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -29.184
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -356.639708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.639708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.920080 (E_RNA)
where:
Base-Base interactions energy: -239.196
where: short stacking energy: -107.359
Base-Backbone interact. energy: -0.333
local terms energy: -117.390839
where:
bonds (distance) C4'-P energy: -25.645
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -28.182
flat angles P-C4'-P energy: -16.941
tors. eta vs tors. theta energy: -20.100
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -311.997984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.997984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.370311 (E_RNA)
where:
Base-Base interactions energy: -198.181
where: short stacking energy: -92.293
Base-Backbone interact. energy: -0.024
local terms energy: -119.596672
where:
bonds (distance) C4'-P energy: -30.479
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -4.321
tors. eta vs tors. theta energy: -24.789
Dist. restrs. and SS energy: 5.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -291.278365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.278365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.762820 (E_RNA)
where:
Base-Base interactions energy: -187.262
where: short stacking energy: -79.285
Base-Backbone interact. energy: -0.175
local terms energy: -104.325925
where:
bonds (distance) C4'-P energy: -18.821
bonds (distance) P-C4' energy: -23.129
flat angles C4'-P-C4' energy: -34.033
flat angles P-C4'-P energy: -14.819
tors. eta vs tors. theta energy: -13.524
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -267.886099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.886099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.486481 (E_RNA)
where:
Base-Base interactions energy: -168.082
where: short stacking energy: -68.881
Base-Backbone interact. energy: 1.286
local terms energy: -105.690334
where:
bonds (distance) C4'-P energy: -26.685
bonds (distance) P-C4' energy: -25.370
flat angles C4'-P-C4' energy: -25.895
flat angles P-C4'-P energy: -15.156
tors. eta vs tors. theta energy: -12.585
Dist. restrs. and SS energy: 4.600 (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: 152
Temperature: 0.900000
Total energy: -455.778458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.778458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.402851 (E_RNA)
where:
Base-Base interactions energy: -309.140
where: short stacking energy: -134.154
Base-Backbone interact. energy: -0.158
local terms energy: -147.105286
where:
bonds (distance) C4'-P energy: -26.977
bonds (distance) P-C4' energy: -32.347
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -20.317
tors. eta vs tors. theta energy: -35.548
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -408.601423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.601423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.020638 (E_RNA)
where:
Base-Base interactions energy: -277.142
where: short stacking energy: -114.109
Base-Backbone interact. energy: -0.240
local terms energy: -132.638542
where:
bonds (distance) C4'-P energy: -26.945
bonds (distance) P-C4' energy: -27.388
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -21.172
tors. eta vs tors. theta energy: -30.293
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: 3, replica: 2
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -412.300809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.300809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.375923 (E_RNA)
where:
Base-Base interactions energy: -289.272
where: short stacking energy: -113.998
Base-Backbone interact. energy: -0.888
local terms energy: -123.215861
where:
bonds (distance) C4'-P energy: -21.705
bonds (distance) P-C4' energy: -29.565
flat angles C4'-P-C4' energy: -27.511
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -29.748
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -365.388848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.388848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.061522 (E_RNA)
where:
Base-Base interactions energy: -252.476
where: short stacking energy: -109.947
Base-Backbone interact. energy: -0.775
local terms energy: -117.810134
where:
bonds (distance) C4'-P energy: -20.113
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -26.236
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -28.479
Dist. restrs. and SS energy: 5.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -360.797584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.797584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.966798 (E_RNA)
where:
Base-Base interactions energy: -238.381
where: short stacking energy: -101.452
Base-Backbone interact. energy: -2.189
local terms energy: -123.397463
where:
bonds (distance) C4'-P energy: -30.898
bonds (distance) P-C4' energy: -28.410
flat angles C4'-P-C4' energy: -25.389
flat angles P-C4'-P energy: -15.683
tors. eta vs tors. theta energy: -23.017
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: 6, replica: 6
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -326.830011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.830011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.439740 (E_RNA)
where:
Base-Base interactions energy: -215.897
where: short stacking energy: -104.476
Base-Backbone interact. energy: -0.822
local terms energy: -113.720268
where:
bonds (distance) C4'-P energy: -18.226
bonds (distance) P-C4' energy: -28.275
flat angles C4'-P-C4' energy: -26.228
flat angles P-C4'-P energy: -14.778
tors. eta vs tors. theta energy: -26.214
Dist. restrs. and SS energy: 3.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -282.546142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.546142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.365026 (E_RNA)
where:
Base-Base interactions energy: -181.678
where: short stacking energy: -74.550
Base-Backbone interact. energy: -1.894
local terms energy: -103.792291
where:
bonds (distance) C4'-P energy: -26.261
bonds (distance) P-C4' energy: -22.125
flat angles C4'-P-C4' energy: -25.357
flat angles P-C4'-P energy: -16.616
tors. eta vs tors. theta energy: -13.434
Dist. restrs. and SS energy: 4.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -276.561393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.561393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.253543 (E_RNA)
where:
Base-Base interactions energy: -190.075
where: short stacking energy: -83.165
Base-Backbone interact. energy: -0.086
local terms energy: -91.092859
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -23.238
flat angles C4'-P-C4' energy: -21.761
flat angles P-C4'-P energy: -11.263
tors. eta vs tors. theta energy: -10.347
Dist. restrs. and SS energy: 4.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -446.500568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.500568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.223381 (E_RNA)
where:
Base-Base interactions energy: -299.750
where: short stacking energy: -130.499
Base-Backbone interact. energy: -0.376
local terms energy: -147.097733
where:
bonds (distance) C4'-P energy: -26.017
bonds (distance) P-C4' energy: -30.918
flat angles C4'-P-C4' energy: -33.181
flat angles P-C4'-P energy: -18.632
tors. eta vs tors. theta energy: -38.350
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -406.045867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.045867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.558180 (E_RNA)
where:
Base-Base interactions energy: -274.065
where: short stacking energy: -118.975
Base-Backbone interact. energy: 0.675
local terms energy: -134.167514
where:
bonds (distance) C4'-P energy: -28.499
bonds (distance) P-C4' energy: -26.150
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -18.004
tors. eta vs tors. theta energy: -31.084
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: 2
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -409.942710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.942710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.274923 (E_RNA)
where:
Base-Base interactions energy: -292.226
where: short stacking energy: -124.671
Base-Backbone interact. energy: -0.090
local terms energy: -118.958555
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -27.243
flat angles C4'-P-C4' energy: -26.096
flat angles P-C4'-P energy: -10.304
tors. eta vs tors. theta energy: -28.421
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -368.682259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.682259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.196954 (E_RNA)
where:
Base-Base interactions energy: -253.236
where: short stacking energy: -104.281
Base-Backbone interact. energy: -0.295
local terms energy: -115.665226
where:
bonds (distance) C4'-P energy: -16.825
bonds (distance) P-C4' energy: -22.917
flat angles C4'-P-C4' energy: -25.228
flat angles P-C4'-P energy: -22.540
tors. eta vs tors. theta energy: -28.155
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -378.101249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.101249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.183802 (E_RNA)
where:
Base-Base interactions energy: -269.848
where: short stacking energy: -117.001
Base-Backbone interact. energy: 0.689
local terms energy: -115.191353
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -22.973
flat angles C4'-P-C4' energy: -28.833
flat angles P-C4'-P energy: -13.490
tors. eta vs tors. theta energy: -28.906
Dist. restrs. and SS energy: 6.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -304.655960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.655960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.083028 (E_RNA)
where:
Base-Base interactions energy: -189.396
where: short stacking energy: -76.509
Base-Backbone interact. energy: -1.482
local terms energy: -115.204844
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -29.849
flat angles C4'-P-C4' energy: -24.807
flat angles P-C4'-P energy: -16.271
tors. eta vs tors. theta energy: -16.790
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -284.622410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.622410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.197739 (E_RNA)
where:
Base-Base interactions energy: -180.910
where: short stacking energy: -75.542
Base-Backbone interact. energy: -0.591
local terms energy: -104.697477
where:
bonds (distance) C4'-P energy: -25.650
bonds (distance) P-C4' energy: -27.641
flat angles C4'-P-C4' energy: -18.549
flat angles P-C4'-P energy: -17.360
tors. eta vs tors. theta energy: -15.497
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -278.908678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.908678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.195841 (E_RNA)
where:
Base-Base interactions energy: -179.541
where: short stacking energy: -79.906
Base-Backbone interact. energy: 1.175
local terms energy: -101.829000
where:
bonds (distance) C4'-P energy: -17.558
bonds (distance) P-C4' energy: -19.724
flat angles C4'-P-C4' energy: -21.240
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -22.472
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -433.380378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.380378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.897719 (E_RNA)
where:
Base-Base interactions energy: -299.557
where: short stacking energy: -136.721
Base-Backbone interact. energy: 2.879
local terms energy: -138.219754
where:
bonds (distance) C4'-P energy: -27.771
bonds (distance) P-C4' energy: -25.856
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -34.106
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: 8
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -411.203610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.203610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.236441 (E_RNA)
where:
Base-Base interactions energy: -279.604
where: short stacking energy: -121.481
Base-Backbone interact. energy: -0.468
local terms energy: -132.164192
where:
bonds (distance) C4'-P energy: -27.987
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -29.428
flat angles P-C4'-P energy: -12.370
tors. eta vs tors. theta energy: -35.162
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: 3, replica: 2
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -429.501334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.501334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.469993 (E_RNA)
where:
Base-Base interactions energy: -297.753
where: short stacking energy: -123.080
Base-Backbone interact. energy: -0.387
local terms energy: -132.330534
where:
bonds (distance) C4'-P energy: -25.547
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -32.350
flat angles P-C4'-P energy: -17.069
tors. eta vs tors. theta energy: -31.930
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: 4, replica: 7
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -373.300659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.300659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.320979 (E_RNA)
where:
Base-Base interactions energy: -264.399
where: short stacking energy: -98.791
Base-Backbone interact. energy: -1.793
local terms energy: -107.128705
where:
bonds (distance) C4'-P energy: -23.576
bonds (distance) P-C4' energy: -20.055
flat angles C4'-P-C4' energy: -23.721
flat angles P-C4'-P energy: -17.648
tors. eta vs tors. theta energy: -22.129
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -362.856468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.856468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.554104 (E_RNA)
where:
Base-Base interactions energy: -244.913
where: short stacking energy: -88.824
Base-Backbone interact. energy: -0.612
local terms energy: -122.029079
where:
bonds (distance) C4'-P energy: -27.806
bonds (distance) P-C4' energy: -28.945
flat angles C4'-P-C4' energy: -27.755
flat angles P-C4'-P energy: -14.248
tors. eta vs tors. theta energy: -23.274
Dist. restrs. and SS energy: 4.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -289.821028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.821028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.882141 (E_RNA)
where:
Base-Base interactions energy: -186.600
where: short stacking energy: -82.431
Base-Backbone interact. energy: -0.269
local terms energy: -104.012667
where:
bonds (distance) C4'-P energy: -22.804
bonds (distance) P-C4' energy: -21.386
flat angles C4'-P-C4' energy: -24.615
flat angles P-C4'-P energy: -12.478
tors. eta vs tors. theta energy: -22.729
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -277.189448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.189448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.251473 (E_RNA)
where:
Base-Base interactions energy: -192.795
where: short stacking energy: -84.199
Base-Backbone interact. energy: -0.750
local terms energy: -84.706009
where:
bonds (distance) C4'-P energy: -18.310
bonds (distance) P-C4' energy: -18.051
flat angles C4'-P-C4' energy: -17.058
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -16.864
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: 8, replica: 3
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -267.765697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.765697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.881274 (E_RNA)
where:
Base-Base interactions energy: -170.428
where: short stacking energy: -68.119
Base-Backbone interact. energy: 2.612
local terms energy: -107.064649
where:
bonds (distance) C4'-P energy: -16.851
bonds (distance) P-C4' energy: -33.417
flat angles C4'-P-C4' energy: -26.582
flat angles P-C4'-P energy: -17.676
tors. eta vs tors. theta energy: -12.538
Dist. restrs. and SS energy: 7.116 (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: 4
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -431.141309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.141309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.944015 (E_RNA)
where:
Base-Base interactions energy: -285.186
where: short stacking energy: -111.772
Base-Backbone interact. energy: -2.195
local terms energy: -144.563679
where:
bonds (distance) C4'-P energy: -25.921
bonds (distance) P-C4' energy: -34.970
flat angles C4'-P-C4' energy: -30.797
flat angles P-C4'-P energy: -17.230
tors. eta vs tors. theta energy: -35.645
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -417.186091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.186091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.953421 (E_RNA)
where:
Base-Base interactions energy: -284.500
where: short stacking energy: -108.434
Base-Backbone interact. energy: 1.925
local terms energy: -135.378231
where:
bonds (distance) C4'-P energy: -28.349
bonds (distance) P-C4' energy: -27.019
flat angles C4'-P-C4' energy: -29.239
flat angles P-C4'-P energy: -17.573
tors. eta vs tors. theta energy: -33.198
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: 3, replica: 8
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -390.099948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.099948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.649174 (E_RNA)
where:
Base-Base interactions energy: -272.129
where: short stacking energy: -111.482
Base-Backbone interact. energy: 3.646
local terms energy: -122.166184
where:
bonds (distance) C4'-P energy: -21.843
bonds (distance) P-C4' energy: -19.404
flat angles C4'-P-C4' energy: -32.374
flat angles P-C4'-P energy: -15.048
tors. eta vs tors. theta energy: -33.496
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -384.816104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.816104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.944989 (E_RNA)
where:
Base-Base interactions energy: -259.305
where: short stacking energy: -119.921
Base-Backbone interact. energy: 0.049
local terms energy: -126.689028
where:
bonds (distance) C4'-P energy: -25.982
bonds (distance) P-C4' energy: -25.977
flat angles C4'-P-C4' energy: -26.848
flat angles P-C4'-P energy: -23.983
tors. eta vs tors. theta energy: -23.899
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -349.244812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.244812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.271173 (E_RNA)
where:
Base-Base interactions energy: -237.863
where: short stacking energy: -97.087
Base-Backbone interact. energy: -1.017
local terms energy: -114.391152
where:
bonds (distance) C4'-P energy: -19.674
bonds (distance) P-C4' energy: -21.564
flat angles C4'-P-C4' energy: -25.356
flat angles P-C4'-P energy: -23.637
tors. eta vs tors. theta energy: -24.160
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: 6, replica: 6
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -292.966309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.966309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.994834 (E_RNA)
where:
Base-Base interactions energy: -192.651
where: short stacking energy: -86.047
Base-Backbone interact. energy: -0.459
local terms energy: -102.885651
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -27.620
flat angles C4'-P-C4' energy: -26.022
flat angles P-C4'-P energy: -14.091
tors. eta vs tors. theta energy: -18.019
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: 7, replica: 5
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -275.842059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.842059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.166988 (E_RNA)
where:
Base-Base interactions energy: -183.560
where: short stacking energy: -75.584
Base-Backbone interact. energy: -0.172
local terms energy: -94.435094
where:
bonds (distance) C4'-P energy: -25.967
bonds (distance) P-C4' energy: -22.968
flat angles C4'-P-C4' energy: -25.734
flat angles P-C4'-P energy: -10.130
tors. eta vs tors. theta energy: -9.636
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: 3
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -285.201611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.201611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.045636 (E_RNA)
where:
Base-Base interactions energy: -187.985
where: short stacking energy: -80.817
Base-Backbone interact. energy: 2.190
local terms energy: -101.250612
where:
bonds (distance) C4'-P energy: -27.208
bonds (distance) P-C4' energy: -16.566
flat angles C4'-P-C4' energy: -21.888
flat angles P-C4'-P energy: -18.071
tors. eta vs tors. theta energy: -17.518
Dist. restrs. and SS energy: 1.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -450.598747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.598747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.796011 (E_RNA)
where:
Base-Base interactions energy: -313.370
where: short stacking energy: -128.988
Base-Backbone interact. energy: -0.633
local terms energy: -137.793286
where:
bonds (distance) C4'-P energy: -24.502
bonds (distance) P-C4' energy: -24.266
flat angles C4'-P-C4' energy: -30.221
flat angles P-C4'-P energy: -18.650
tors. eta vs tors. theta energy: -40.155
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: 2
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -418.817708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.817708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.342739 (E_RNA)
where:
Base-Base interactions energy: -278.623
where: short stacking energy: -120.156
Base-Backbone interact. energy: -0.964
local terms energy: -140.756271
where:
bonds (distance) C4'-P energy: -28.767
bonds (distance) P-C4' energy: -28.583
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -19.591
tors. eta vs tors. theta energy: -31.818
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: 7
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -375.225824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.225824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.542953 (E_RNA)
where:
Base-Base interactions energy: -253.024
where: short stacking energy: -101.258
Base-Backbone interact. energy: -1.507
local terms energy: -121.011738
where:
bonds (distance) C4'-P energy: -21.480
bonds (distance) P-C4' energy: -22.302
flat angles C4'-P-C4' energy: -28.298
flat angles P-C4'-P energy: -16.078
tors. eta vs tors. theta energy: -32.853
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -374.569390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.569390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.651448 (E_RNA)
where:
Base-Base interactions energy: -243.336
where: short stacking energy: -96.433
Base-Backbone interact. energy: 0.196
local terms energy: -132.511132
where:
bonds (distance) C4'-P energy: -28.267
bonds (distance) P-C4' energy: -24.020
flat angles C4'-P-C4' energy: -32.454
flat angles P-C4'-P energy: -21.887
tors. eta vs tors. theta energy: -25.884
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -347.159882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.159882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.113806 (E_RNA)
where:
Base-Base interactions energy: -250.020
where: short stacking energy: -98.204
Base-Backbone interact. energy: -0.909
local terms energy: -99.184913
where:
bonds (distance) C4'-P energy: -22.919
bonds (distance) P-C4' energy: -23.682
flat angles C4'-P-C4' energy: -19.939
flat angles P-C4'-P energy: -9.232
tors. eta vs tors. theta energy: -23.413
Dist. restrs. and SS energy: 2.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -287.448747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.448747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.712153 (E_RNA)
where:
Base-Base interactions energy: -187.308
where: short stacking energy: -80.041
Base-Backbone interact. energy: -0.370
local terms energy: -102.034263
where:
bonds (distance) C4'-P energy: -22.482
bonds (distance) P-C4' energy: -22.041
flat angles C4'-P-C4' energy: -26.697
flat angles P-C4'-P energy: -13.041
tors. eta vs tors. theta energy: -17.774
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -322.781586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.781586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.268416 (E_RNA)
where:
Base-Base interactions energy: -221.201
where: short stacking energy: -94.072
Base-Backbone interact. energy: -2.598
local terms energy: -101.469522
where:
bonds (distance) C4'-P energy: -23.707
bonds (distance) P-C4' energy: -29.703
flat angles C4'-P-C4' energy: -19.690
flat angles P-C4'-P energy: -10.967
tors. eta vs tors. theta energy: -17.402
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -279.858272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.858272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.627121 (E_RNA)
where:
Base-Base interactions energy: -190.181
where: short stacking energy: -72.904
Base-Backbone interact. energy: 0.004
local terms energy: -93.450782
where:
bonds (distance) C4'-P energy: -16.821
bonds (distance) P-C4' energy: -20.509
flat angles C4'-P-C4' energy: -22.031
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -11.539
Dist. restrs. and SS energy: 3.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -453.552923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.552923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.989986 (E_RNA)
where:
Base-Base interactions energy: -314.714
where: short stacking energy: -134.383
Base-Backbone interact. energy: -0.505
local terms energy: -138.771311
where:
bonds (distance) C4'-P energy: -27.578
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -12.869
tors. eta vs tors. theta energy: -36.039
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -420.966076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.966076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.608537 (E_RNA)
where:
Base-Base interactions energy: -284.520
where: short stacking energy: -117.203
Base-Backbone interact. energy: -0.851
local terms energy: -137.237406
where:
bonds (distance) C4'-P energy: -29.569
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -30.833
flat angles P-C4'-P energy: -17.967
tors. eta vs tors. theta energy: -29.773
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: 7
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -381.931289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.931289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.608668 (E_RNA)
where:
Base-Base interactions energy: -255.274
where: short stacking energy: -101.109
Base-Backbone interact. energy: -2.891
local terms energy: -124.443766
where:
bonds (distance) C4'-P energy: -25.802
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -24.492
flat angles P-C4'-P energy: -15.709
tors. eta vs tors. theta energy: -30.330
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -382.601467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.601467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.991979 (E_RNA)
where:
Base-Base interactions energy: -253.912
where: short stacking energy: -116.682
Base-Backbone interact. energy: -1.408
local terms energy: -128.671942
where:
bonds (distance) C4'-P energy: -24.423
bonds (distance) P-C4' energy: -26.192
flat angles C4'-P-C4' energy: -27.451
flat angles P-C4'-P energy: -19.636
tors. eta vs tors. theta energy: -30.970
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -368.067133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.067133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.593946 (E_RNA)
where:
Base-Base interactions energy: -251.310
where: short stacking energy: -103.129
Base-Backbone interact. energy: 0.046
local terms energy: -121.330211
where:
bonds (distance) C4'-P energy: -29.808
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -19.143
flat angles P-C4'-P energy: -15.411
tors. eta vs tors. theta energy: -28.041
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: 6, replica: 6
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -294.874417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.874417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.800837 (E_RNA)
where:
Base-Base interactions energy: -191.823
where: short stacking energy: -88.172
Base-Backbone interact. energy: 0.934
local terms energy: -107.911624
where:
bonds (distance) C4'-P energy: -32.136
bonds (distance) P-C4' energy: -26.914
flat angles C4'-P-C4' energy: -14.784
flat angles P-C4'-P energy: -14.881
tors. eta vs tors. theta energy: -19.196
Dist. restrs. and SS energy: 3.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -283.548826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.548826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.257996 (E_RNA)
where:
Base-Base interactions energy: -182.089
where: short stacking energy: -79.166
Base-Backbone interact. energy: -0.501
local terms energy: -104.667449
where:
bonds (distance) C4'-P energy: -26.162
bonds (distance) P-C4' energy: -25.443
flat angles C4'-P-C4' energy: -20.967
flat angles P-C4'-P energy: -15.995
tors. eta vs tors. theta energy: -16.100
Dist. restrs. and SS energy: 3.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -268.364846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.364846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.094463 (E_RNA)
where:
Base-Base interactions energy: -191.250
where: short stacking energy: -72.507
Base-Backbone interact. energy: 0.600
local terms energy: -79.444553
where:
bonds (distance) C4'-P energy: -19.516
bonds (distance) P-C4' energy: -20.360
flat angles C4'-P-C4' energy: -22.752
flat angles P-C4'-P energy: -9.523
tors. eta vs tors. theta energy: -7.293
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: 1, replica: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -440.825958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.825958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.537478 (E_RNA)
where:
Base-Base interactions energy: -298.376
where: short stacking energy: -127.763
Base-Backbone interact. energy: -1.544
local terms energy: -141.618022
where:
bonds (distance) C4'-P energy: -29.937
bonds (distance) P-C4' energy: -28.349
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -33.335
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -434.464004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.464004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.011436 (E_RNA)
where:
Base-Base interactions energy: -301.134
where: short stacking energy: -123.399
Base-Backbone interact. energy: -0.765
local terms energy: -133.112078
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -25.517
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: -34.557
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: 3, replica: 7
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -382.239498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.239498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.372300 (E_RNA)
where:
Base-Base interactions energy: -259.483
where: short stacking energy: -110.818
Base-Backbone interact. energy: -1.136
local terms energy: -121.752593
where:
bonds (distance) C4'-P energy: -23.924
bonds (distance) P-C4' energy: -26.990
flat angles C4'-P-C4' energy: -27.370
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: -24.842
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: 8
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -367.290070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.290070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.758237 (E_RNA)
where:
Base-Base interactions energy: -263.914
where: short stacking energy: -110.637
Base-Backbone interact. energy: -0.207
local terms energy: -103.637242
where:
bonds (distance) C4'-P energy: -15.990
bonds (distance) P-C4' energy: -17.187
flat angles C4'-P-C4' energy: -20.261
flat angles P-C4'-P energy: -23.732
tors. eta vs tors. theta energy: -26.467
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -346.246389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.246389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.090530 (E_RNA)
where:
Base-Base interactions energy: -229.534
where: short stacking energy: -98.411
Base-Backbone interact. energy: -0.762
local terms energy: -118.794277
where:
bonds (distance) C4'-P energy: -23.828
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -28.354
flat angles P-C4'-P energy: -19.954
tors. eta vs tors. theta energy: -20.970
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: 6, replica: 6
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -287.969315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.969315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.661582 (E_RNA)
where:
Base-Base interactions energy: -182.052
where: short stacking energy: -78.325
Base-Backbone interact. energy: -1.258
local terms energy: -106.351075
where:
bonds (distance) C4'-P energy: -17.826
bonds (distance) P-C4' energy: -29.085
flat angles C4'-P-C4' energy: -29.065
flat angles P-C4'-P energy: -14.040
tors. eta vs tors. theta energy: -16.334
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: 7, replica: 3
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -299.714562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.714562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.350996 (E_RNA)
where:
Base-Base interactions energy: -202.095
where: short stacking energy: -93.451
Base-Backbone interact. energy: 0.310
local terms energy: -99.566206
where:
bonds (distance) C4'-P energy: -11.541
bonds (distance) P-C4' energy: -32.581
flat angles C4'-P-C4' energy: -15.360
flat angles P-C4'-P energy: -18.682
tors. eta vs tors. theta energy: -21.403
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: 8, replica: 5
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -282.257273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.257273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.403608 (E_RNA)
where:
Base-Base interactions energy: -191.859
where: short stacking energy: -84.292
Base-Backbone interact. energy: -0.742
local terms energy: -92.802587
where:
bonds (distance) C4'-P energy: -22.856
bonds (distance) P-C4' energy: -15.428
flat angles C4'-P-C4' energy: -21.896
flat angles P-C4'-P energy: -12.453
tors. eta vs tors. theta energy: -20.170
Dist. restrs. and SS energy: 3.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -458.830372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.830372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.580705 (E_RNA)
where:
Base-Base interactions energy: -307.767
where: short stacking energy: -137.024
Base-Backbone interact. energy: -1.122
local terms energy: -150.691530
where:
bonds (distance) C4'-P energy: -27.958
bonds (distance) P-C4' energy: -31.734
flat angles C4'-P-C4' energy: -28.617
flat angles P-C4'-P energy: -27.289
tors. eta vs tors. theta energy: -35.093
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -435.512179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.512179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.838487 (E_RNA)
where:
Base-Base interactions energy: -295.743
where: short stacking energy: -109.866
Base-Backbone interact. energy: -0.529
local terms energy: -139.566756
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -30.514
flat angles C4'-P-C4' energy: -27.672
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -33.437
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -370.628014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.628014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.610600 (E_RNA)
where:
Base-Base interactions energy: -244.208
where: short stacking energy: -105.402
Base-Backbone interact. energy: -0.193
local terms energy: -127.209907
where:
bonds (distance) C4'-P energy: -29.726
bonds (distance) P-C4' energy: -23.264
flat angles C4'-P-C4' energy: -22.821
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -31.632
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: 4, replica: 8
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -366.037827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.037827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.253923 (E_RNA)
where:
Base-Base interactions energy: -251.685
where: short stacking energy: -102.334
Base-Backbone interact. energy: 2.214
local terms energy: -118.783167
where:
bonds (distance) C4'-P energy: -20.308
bonds (distance) P-C4' energy: -25.455
flat angles C4'-P-C4' energy: -26.497
flat angles P-C4'-P energy: -21.176
tors. eta vs tors. theta energy: -25.348
Dist. restrs. and SS energy: 2.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -347.530822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.530822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.120328 (E_RNA)
where:
Base-Base interactions energy: -239.132
where: short stacking energy: -106.574
Base-Backbone interact. energy: -0.659
local terms energy: -111.329892
where:
bonds (distance) C4'-P energy: -17.541
bonds (distance) P-C4' energy: -23.915
flat angles C4'-P-C4' energy: -29.501
flat angles P-C4'-P energy: -18.545
tors. eta vs tors. theta energy: -21.828
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: 6, replica: 3
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -308.119767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.119767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.952299 (E_RNA)
where:
Base-Base interactions energy: -212.069
where: short stacking energy: -99.323
Base-Backbone interact. energy: 1.678
local terms energy: -100.561202
where:
bonds (distance) C4'-P energy: -22.495
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -16.663
tors. eta vs tors. theta energy: -14.544
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: 7, replica: 6
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -288.127888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.127888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.881611 (E_RNA)
where:
Base-Base interactions energy: -196.114
where: short stacking energy: -93.080
Base-Backbone interact. energy: 0.679
local terms energy: -93.446829
where:
bonds (distance) C4'-P energy: -17.597
bonds (distance) P-C4' energy: -21.206
flat angles C4'-P-C4' energy: -24.649
flat angles P-C4'-P energy: -11.599
tors. eta vs tors. theta energy: -18.397
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -280.168276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.168276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.586173 (E_RNA)
where:
Base-Base interactions energy: -194.832
where: short stacking energy: -84.469
Base-Backbone interact. energy: 1.197
local terms energy: -88.950700
where:
bonds (distance) C4'-P energy: -13.908
bonds (distance) P-C4' energy: -22.577
flat angles C4'-P-C4' energy: -21.047
flat angles P-C4'-P energy: -10.731
tors. eta vs tors. theta energy: -20.688
Dist. restrs. and SS energy: 2.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -447.392131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.392131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.543189 (E_RNA)
where:
Base-Base interactions energy: -311.828
where: short stacking energy: -135.358
Base-Backbone interact. energy: -2.036
local terms energy: -134.679177
where:
bonds (distance) C4'-P energy: -25.678
bonds (distance) P-C4' energy: -29.643
flat angles C4'-P-C4' energy: -24.492
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -33.772
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: 2
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -430.658876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.658876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.416457 (E_RNA)
where:
Base-Base interactions energy: -302.161
where: short stacking energy: -121.627
Base-Backbone interact. energy: -0.963
local terms energy: -128.291986
where:
bonds (distance) C4'-P energy: -22.120
bonds (distance) P-C4' energy: -20.028
flat angles C4'-P-C4' energy: -31.269
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -36.219
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: 3, replica: 8
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -358.203445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.203445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.339045 (E_RNA)
where:
Base-Base interactions energy: -246.600
where: short stacking energy: -103.186
Base-Backbone interact. energy: -0.542
local terms energy: -112.196785
where:
bonds (distance) C4'-P energy: -29.879
bonds (distance) P-C4' energy: -23.112
flat angles C4'-P-C4' energy: -25.848
flat angles P-C4'-P energy: -12.677
tors. eta vs tors. theta energy: -20.680
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: 4, replica: 7
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -358.175687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.175687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.808899 (E_RNA)
where:
Base-Base interactions energy: -241.352
where: short stacking energy: -105.751
Base-Backbone interact. energy: -0.239
local terms energy: -117.218266
where:
bonds (distance) C4'-P energy: -21.907
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -15.798
flat angles P-C4'-P energy: -18.527
tors. eta vs tors. theta energy: -33.307
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -341.640370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.640370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.966917 (E_RNA)
where:
Base-Base interactions energy: -242.988
where: short stacking energy: -98.997
Base-Backbone interact. energy: -0.658
local terms energy: -103.320613
where:
bonds (distance) C4'-P energy: -27.550
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -21.477
flat angles P-C4'-P energy: -4.663
tors. eta vs tors. theta energy: -19.887
Dist. restrs. and SS energy: 5.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -304.791201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.791201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.674759 (E_RNA)
where:
Base-Base interactions energy: -208.814
where: short stacking energy: -101.275
Base-Backbone interact. energy: -0.798
local terms energy: -99.235102
where:
bonds (distance) C4'-P energy: -21.021
bonds (distance) P-C4' energy: -21.978
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -11.387
tors. eta vs tors. theta energy: -15.754
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -282.319578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.319578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.413810 (E_RNA)
where:
Base-Base interactions energy: -189.235
where: short stacking energy: -88.406
Base-Backbone interact. energy: 5.690
local terms energy: -100.868183
where:
bonds (distance) C4'-P energy: -29.613
bonds (distance) P-C4' energy: -11.965
flat angles C4'-P-C4' energy: -18.150
flat angles P-C4'-P energy: -18.699
tors. eta vs tors. theta energy: -22.440
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -278.444869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.444869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.579129 (E_RNA)
where:
Base-Base interactions energy: -179.175
where: short stacking energy: -76.140
Base-Backbone interact. energy: 0.456
local terms energy: -101.859707
where:
bonds (distance) C4'-P energy: -15.542
bonds (distance) P-C4' energy: -31.334
flat angles C4'-P-C4' energy: -21.927
flat angles P-C4'-P energy: -18.174
tors. eta vs tors. theta energy: -14.882
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -442.733837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.733837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.242338 (E_RNA)
where:
Base-Base interactions energy: -302.776
where: short stacking energy: -136.305
Base-Backbone interact. energy: -2.768
local terms energy: -137.698267
where:
bonds (distance) C4'-P energy: -27.297
bonds (distance) P-C4' energy: -27.666
flat angles C4'-P-C4' energy: -25.629
flat angles P-C4'-P energy: -15.952
tors. eta vs tors. theta energy: -41.154
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: 2, replica: 2
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -430.753311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.753311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.899171 (E_RNA)
where:
Base-Base interactions energy: -301.093
where: short stacking energy: -122.261
Base-Backbone interact. energy: 0.705
local terms energy: -131.510727
where:
bonds (distance) C4'-P energy: -25.487
bonds (distance) P-C4' energy: -30.646
flat angles C4'-P-C4' energy: -26.510
flat angles P-C4'-P energy: -16.037
tors. eta vs tors. theta energy: -32.831
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -376.437357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.437357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.365067 (E_RNA)
where:
Base-Base interactions energy: -259.500
where: short stacking energy: -110.365
Base-Backbone interact. energy: -0.384
local terms energy: -117.481229
where:
bonds (distance) C4'-P energy: -21.310
bonds (distance) P-C4' energy: -21.257
flat angles C4'-P-C4' energy: -27.186
flat angles P-C4'-P energy: -18.537
tors. eta vs tors. theta energy: -29.192
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: 4, replica: 1
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -365.512673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.512673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.056260 (E_RNA)
where:
Base-Base interactions energy: -250.942
where: short stacking energy: -100.780
Base-Backbone interact. energy: -1.461
local terms energy: -117.653750
where:
bonds (distance) C4'-P energy: -27.976
bonds (distance) P-C4' energy: -23.902
flat angles C4'-P-C4' energy: -28.188
flat angles P-C4'-P energy: -11.400
tors. eta vs tors. theta energy: -26.189
Dist. restrs. and SS energy: 4.544 (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: 7
=====================================
Write number: 161
Temperature: 1.157143
Total energy: -359.454975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.454975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.717187 (E_RNA)
where:
Base-Base interactions energy: -237.896
where: short stacking energy: -101.893
Base-Backbone interact. energy: -1.226
local terms energy: -121.594997
where:
bonds (distance) C4'-P energy: -28.745
bonds (distance) P-C4' energy: -27.571
flat angles C4'-P-C4' energy: -28.163
flat angles P-C4'-P energy: -13.415
tors. eta vs tors. theta energy: -23.701
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: 6, replica: 3
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -304.190601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.190601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.834059 (E_RNA)
where:
Base-Base interactions energy: -184.249
where: short stacking energy: -80.496
Base-Backbone interact. energy: -0.303
local terms energy: -124.962874
where:
bonds (distance) C4'-P energy: -28.103
bonds (distance) P-C4' energy: -30.274
flat angles C4'-P-C4' energy: -26.928
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -18.196
Dist. restrs. and SS energy: 3.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -283.373910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.373910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.106879 (E_RNA)
where:
Base-Base interactions energy: -178.587
where: short stacking energy: -85.254
Base-Backbone interact. energy: -0.761
local terms energy: -108.757985
where:
bonds (distance) C4'-P energy: -24.698
bonds (distance) P-C4' energy: -28.843
flat angles C4'-P-C4' energy: -26.843
flat angles P-C4'-P energy: -13.340
tors. eta vs tors. theta energy: -15.035
Dist. restrs. and SS energy: 4.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -276.969816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.969816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.234462 (E_RNA)
where:
Base-Base interactions energy: -195.213
where: short stacking energy: -86.525
Base-Backbone interact. energy: -1.308
local terms energy: -85.021619
where:
bonds (distance) C4'-P energy: -20.329
bonds (distance) P-C4' energy: -24.716
flat angles C4'-P-C4' energy: -24.055
flat angles P-C4'-P energy: -7.705
tors. eta vs tors. theta energy: -8.217
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.308 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -442.018159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.018159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.976478 (E_RNA)
where:
Base-Base interactions energy: -303.478
where: short stacking energy: -131.988
Base-Backbone interact. energy: 0.036
local terms energy: -139.534573
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -30.463
flat angles C4'-P-C4' energy: -23.961
flat angles P-C4'-P energy: -19.404
tors. eta vs tors. theta energy: -37.480
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -427.887449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.887449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.159267 (E_RNA)
where:
Base-Base interactions energy: -297.730
where: short stacking energy: -116.791
Base-Backbone interact. energy: -0.160
local terms energy: -130.269824
where:
bonds (distance) C4'-P energy: -26.443
bonds (distance) P-C4' energy: -22.089
flat angles C4'-P-C4' energy: -27.877
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -32.896
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -382.692431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.692431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.795167 (E_RNA)
where:
Base-Base interactions energy: -270.131
where: short stacking energy: -105.988
Base-Backbone interact. energy: -0.367
local terms energy: -115.297794
where:
bonds (distance) C4'-P energy: -22.110
bonds (distance) P-C4' energy: -26.946
flat angles C4'-P-C4' energy: -26.163
flat angles P-C4'-P energy: -13.428
tors. eta vs tors. theta energy: -26.650
Dist. restrs. and SS energy: 3.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -369.238477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.238477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.422619 (E_RNA)
where:
Base-Base interactions energy: -245.428
where: short stacking energy: -116.818
Base-Backbone interact. energy: -1.510
local terms energy: -124.484203
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -26.580
flat angles C4'-P-C4' energy: -26.478
flat angles P-C4'-P energy: -16.059
tors. eta vs tors. theta energy: -30.332
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: 5, replica: 7
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -347.569518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.569518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.262722 (E_RNA)
where:
Base-Base interactions energy: -248.652
where: short stacking energy: -103.807
Base-Backbone interact. energy: -1.337
local terms energy: -98.273773
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -19.772
flat angles C4'-P-C4' energy: -23.393
flat angles P-C4'-P energy: -14.567
tors. eta vs tors. theta energy: -23.223
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -292.850676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.850676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.171903 (E_RNA)
where:
Base-Base interactions energy: -187.486
where: short stacking energy: -81.778
Base-Backbone interact. energy: 0.854
local terms energy: -111.539951
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -28.860
flat angles C4'-P-C4' energy: -24.299
flat angles P-C4'-P energy: -17.419
tors. eta vs tors. theta energy: -16.319
Dist. restrs. and SS energy: 5.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -264.603053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.603053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.309011 (E_RNA)
where:
Base-Base interactions energy: -174.523
where: short stacking energy: -73.037
Base-Backbone interact. energy: 1.927
local terms energy: -94.713792
where:
bonds (distance) C4'-P energy: -25.897
bonds (distance) P-C4' energy: -24.799
flat angles C4'-P-C4' energy: -19.982
flat angles P-C4'-P energy: -13.673
tors. eta vs tors. theta energy: -10.363
Dist. restrs. and SS energy: 2.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -283.769401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.769401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.995045 (E_RNA)
where:
Base-Base interactions energy: -194.981
where: short stacking energy: -88.212
Base-Backbone interact. energy: 0.211
local terms energy: -92.276802
where:
bonds (distance) C4'-P energy: -16.060
bonds (distance) P-C4' energy: -19.436
flat angles C4'-P-C4' energy: -26.640
flat angles P-C4'-P energy: -11.155
tors. eta vs tors. theta energy: -18.986
Dist. restrs. and SS energy: 3.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -439.520814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.520814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.838241 (E_RNA)
where:
Base-Base interactions energy: -300.294
where: short stacking energy: -127.683
Base-Backbone interact. energy: -2.836
local terms energy: -138.708520
where:
bonds (distance) C4'-P energy: -28.703
bonds (distance) P-C4' energy: -27.843
flat angles C4'-P-C4' energy: -25.193
flat angles P-C4'-P energy: -19.973
tors. eta vs tors. theta energy: -36.997
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -434.633736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.633736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.234054 (E_RNA)
where:
Base-Base interactions energy: -301.774
where: short stacking energy: -117.264
Base-Backbone interact. energy: -0.176
local terms energy: -133.284143
where:
bonds (distance) C4'-P energy: -25.015
bonds (distance) P-C4' energy: -30.830
flat angles C4'-P-C4' energy: -28.129
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -30.700
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: 3, replica: 1
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -405.941876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.941876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.061657 (E_RNA)
where:
Base-Base interactions energy: -275.424
where: short stacking energy: -105.560
Base-Backbone interact. energy: -0.327
local terms energy: -134.394318
where:
bonds (distance) C4'-P energy: -26.212
bonds (distance) P-C4' energy: -28.682
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -18.417
tors. eta vs tors. theta energy: -31.160
Dist. restrs. and SS energy: 4.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -369.730865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.730865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.313796 (E_RNA)
where:
Base-Base interactions energy: -240.676
where: short stacking energy: -103.737
Base-Backbone interact. energy: -1.792
local terms energy: -127.845295
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -29.222
flat angles P-C4'-P energy: -19.049
tors. eta vs tors. theta energy: -24.711
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -357.324812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.324812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.665381 (E_RNA)
where:
Base-Base interactions energy: -236.202
where: short stacking energy: -109.322
Base-Backbone interact. energy: -0.763
local terms energy: -121.700224
where:
bonds (distance) C4'-P energy: -23.483
bonds (distance) P-C4' energy: -28.114
flat angles C4'-P-C4' energy: -21.761
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -28.856
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: 6, replica: 3
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -305.733340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.733340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.802229 (E_RNA)
where:
Base-Base interactions energy: -206.325
where: short stacking energy: -91.099
Base-Backbone interact. energy: -0.548
local terms energy: -101.929401
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -24.855
flat angles C4'-P-C4' energy: -24.618
flat angles P-C4'-P energy: -10.412
tors. eta vs tors. theta energy: -17.274
Dist. restrs. and SS energy: 3.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -269.169644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.169644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.696896 (E_RNA)
where:
Base-Base interactions energy: -184.176
where: short stacking energy: -76.437
Base-Backbone interact. energy: 1.011
local terms energy: -88.532266
where:
bonds (distance) C4'-P energy: -18.375
bonds (distance) P-C4' energy: -23.885
flat angles C4'-P-C4' energy: -25.987
flat angles P-C4'-P energy: -12.191
tors. eta vs tors. theta energy: -8.094
Dist. restrs. and SS energy: 2.527 (S_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: 163
Temperature: 1.350000
Total energy: -286.329694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.329694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.408056 (E_RNA)
where:
Base-Base interactions energy: -188.488
where: short stacking energy: -78.992
Base-Backbone interact. energy: 1.736
local terms energy: -102.656053
where:
bonds (distance) C4'-P energy: -17.429
bonds (distance) P-C4' energy: -23.157
flat angles C4'-P-C4' energy: -23.138
flat angles P-C4'-P energy: -20.077
tors. eta vs tors. theta energy: -18.855
Dist. restrs. and SS energy: 3.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -443.007578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.007578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.621234 (E_RNA)
where:
Base-Base interactions energy: -306.987
where: short stacking energy: -124.255
Base-Backbone interact. energy: -0.728
local terms energy: -136.906897
where:
bonds (distance) C4'-P energy: -24.236
bonds (distance) P-C4' energy: -29.910
flat angles C4'-P-C4' energy: -28.544
flat angles P-C4'-P energy: -18.667
tors. eta vs tors. theta energy: -35.550
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: 2, replica: 2
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -432.485447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.485447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.036884 (E_RNA)
where:
Base-Base interactions energy: -301.199
where: short stacking energy: -115.421
Base-Backbone interact. energy: -0.491
local terms energy: -132.346534
where:
bonds (distance) C4'-P energy: -24.920
bonds (distance) P-C4' energy: -26.353
flat angles C4'-P-C4' energy: -26.808
flat angles P-C4'-P energy: -22.264
tors. eta vs tors. theta energy: -32.001
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: 3, replica: 1
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -396.498529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.498529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.191538 (E_RNA)
where:
Base-Base interactions energy: -279.610
where: short stacking energy: -114.179
Base-Backbone interact. energy: -1.321
local terms energy: -119.011181
where:
bonds (distance) C4'-P energy: -25.657
bonds (distance) P-C4' energy: -21.282
flat angles C4'-P-C4' energy: -17.760
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -33.654
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -381.972955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.972955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.270622 (E_RNA)
where:
Base-Base interactions energy: -261.559
where: short stacking energy: -100.185
Base-Backbone interact. energy: -1.225
local terms energy: -120.486811
where:
bonds (distance) C4'-P energy: -24.498
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -24.349
flat angles P-C4'-P energy: -15.207
tors. eta vs tors. theta energy: -28.432
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -389.045457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.045457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.628723 (E_RNA)
where:
Base-Base interactions energy: -262.089
where: short stacking energy: -107.575
Base-Backbone interact. energy: -1.811
local terms energy: -125.728551
where:
bonds (distance) C4'-P energy: -28.050
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -23.595
flat angles P-C4'-P energy: -15.650
tors. eta vs tors. theta energy: -30.775
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -304.749328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.749328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.865344 (E_RNA)
where:
Base-Base interactions energy: -196.268
where: short stacking energy: -89.007
Base-Backbone interact. energy: -0.503
local terms energy: -110.625085
where:
bonds (distance) C4'-P energy: -24.170
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -24.647
flat angles P-C4'-P energy: -13.455
tors. eta vs tors. theta energy: -23.819
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -279.250214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.250214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.693938 (E_RNA)
where:
Base-Base interactions energy: -188.107
where: short stacking energy: -84.499
Base-Backbone interact. energy: -0.522
local terms energy: -95.065462
where:
bonds (distance) C4'-P energy: -18.197
bonds (distance) P-C4' energy: -17.835
flat angles C4'-P-C4' energy: -27.082
flat angles P-C4'-P energy: -15.065
tors. eta vs tors. theta energy: -16.887
Dist. restrs. and SS energy: 4.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -278.180987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.180987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.775513 (E_RNA)
where:
Base-Base interactions energy: -184.259
where: short stacking energy: -71.532
Base-Backbone interact. energy: -0.868
local terms energy: -94.648836
where:
bonds (distance) C4'-P energy: -26.273
bonds (distance) P-C4' energy: -19.094
flat angles C4'-P-C4' energy: -25.092
flat angles P-C4'-P energy: -14.716
tors. eta vs tors. theta energy: -9.473
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: 1, replica: 4
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -443.408810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.408810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.289664 (E_RNA)
where:
Base-Base interactions energy: -306.263
where: short stacking energy: -123.122
Base-Backbone interact. energy: -1.044
local terms energy: -137.982583
where:
bonds (distance) C4'-P energy: -23.545
bonds (distance) P-C4' energy: -25.949
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -33.449
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: 2, replica: 1
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -421.216409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.216409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.388233 (E_RNA)
where:
Base-Base interactions energy: -287.227
where: short stacking energy: -122.745
Base-Backbone interact. energy: -1.409
local terms energy: -133.752119
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -30.631
flat angles C4'-P-C4' energy: -24.965
flat angles P-C4'-P energy: -22.013
tors. eta vs tors. theta energy: -30.238
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -417.875568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.875568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.172441 (E_RNA)
where:
Base-Base interactions energy: -292.355
where: short stacking energy: -110.989
Base-Backbone interact. energy: -0.858
local terms energy: -125.960266
where:
bonds (distance) C4'-P energy: -23.214
bonds (distance) P-C4' energy: -26.446
flat angles C4'-P-C4' energy: -27.030
flat angles P-C4'-P energy: -18.195
tors. eta vs tors. theta energy: -31.074
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -370.966275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.966275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.448104 (E_RNA)
where:
Base-Base interactions energy: -263.410
where: short stacking energy: -105.492
Base-Backbone interact. energy: -0.895
local terms energy: -107.143556
where:
bonds (distance) C4'-P energy: -27.494
bonds (distance) P-C4' energy: -25.452
flat angles C4'-P-C4' energy: -17.984
flat angles P-C4'-P energy: -14.052
tors. eta vs tors. theta energy: -22.162
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -371.901675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.901675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.133368 (E_RNA)
where:
Base-Base interactions energy: -260.696
where: short stacking energy: -101.349
Base-Backbone interact. energy: -1.254
local terms energy: -111.183093
where:
bonds (distance) C4'-P energy: -19.419
bonds (distance) P-C4' energy: -22.923
flat angles C4'-P-C4' energy: -21.516
flat angles P-C4'-P energy: -18.178
tors. eta vs tors. theta energy: -29.148
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: 6, replica: 3
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -303.744709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.744709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.724220 (E_RNA)
where:
Base-Base interactions energy: -203.361
where: short stacking energy: -91.077
Base-Backbone interact. energy: -0.084
local terms energy: -102.689784
where:
bonds (distance) C4'-P energy: -20.840
bonds (distance) P-C4' energy: -23.631
flat angles C4'-P-C4' energy: -23.256
flat angles P-C4'-P energy: -13.193
tors. eta vs tors. theta energy: -21.769
Dist. restrs. and SS energy: 1.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -284.345573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.345573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.854375 (E_RNA)
where:
Base-Base interactions energy: -186.888
where: short stacking energy: -79.878
Base-Backbone interact. energy: 3.332
local terms energy: -107.297980
where:
bonds (distance) C4'-P energy: -21.656
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -26.730
flat angles P-C4'-P energy: -16.409
tors. eta vs tors. theta energy: -13.951
Dist. restrs. and SS energy: 6.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -264.959746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.959746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.968253 (E_RNA)
where:
Base-Base interactions energy: -169.382
where: short stacking energy: -69.772
Base-Backbone interact. energy: -0.579
local terms energy: -98.007392
where:
bonds (distance) C4'-P energy: -22.882
bonds (distance) P-C4' energy: -22.604
flat angles C4'-P-C4' energy: -21.306
flat angles P-C4'-P energy: -14.152
tors. eta vs tors. theta energy: -17.064
Dist. restrs. and SS energy: 3.009 (S_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: 166
Temperature: 0.900000
Total energy: -447.598493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.598493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.715043 (E_RNA)
where:
Base-Base interactions energy: -312.170
where: short stacking energy: -133.650
Base-Backbone interact. energy: -2.902
local terms energy: -133.643553
where:
bonds (distance) C4'-P energy: -27.043
bonds (distance) P-C4' energy: -19.723
flat angles C4'-P-C4' energy: -28.795
flat angles P-C4'-P energy: -22.825
tors. eta vs tors. theta energy: -35.256
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -428.251745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.251745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.394603 (E_RNA)
where:
Base-Base interactions energy: -290.457
where: short stacking energy: -127.409
Base-Backbone interact. energy: -0.065
local terms energy: -139.872018
where:
bonds (distance) C4'-P energy: -25.785
bonds (distance) P-C4' energy: -32.778
flat angles C4'-P-C4' energy: -27.570
flat angles P-C4'-P energy: -17.525
tors. eta vs tors. theta energy: -36.214
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -428.224773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.224773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.821545 (E_RNA)
where:
Base-Base interactions energy: -295.548
where: short stacking energy: -111.277
Base-Backbone interact. energy: -1.228
local terms energy: -133.045986
where:
bonds (distance) C4'-P energy: -21.393
bonds (distance) P-C4' energy: -30.657
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -20.908
tors. eta vs tors. theta energy: -29.193
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: 8
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -382.109326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.109326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.862185 (E_RNA)
where:
Base-Base interactions energy: -259.741
where: short stacking energy: -102.298
Base-Backbone interact. energy: -1.474
local terms energy: -121.647269
where:
bonds (distance) C4'-P energy: -29.553
bonds (distance) P-C4' energy: -28.084
flat angles C4'-P-C4' energy: -23.143
flat angles P-C4'-P energy: -14.941
tors. eta vs tors. theta energy: -25.926
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -314.950509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.950509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.237494 (E_RNA)
where:
Base-Base interactions energy: -207.847
where: short stacking energy: -87.199
Base-Backbone interact. energy: -1.679
local terms energy: -106.711485
where:
bonds (distance) C4'-P energy: -17.557
bonds (distance) P-C4' energy: -23.776
flat angles C4'-P-C4' energy: -23.285
flat angles P-C4'-P energy: -19.441
tors. eta vs tors. theta energy: -22.653
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -324.318503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.318503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.454332 (E_RNA)
where:
Base-Base interactions energy: -231.294
where: short stacking energy: -86.828
Base-Backbone interact. energy: 1.462
local terms energy: -95.622895
where:
bonds (distance) C4'-P energy: -22.889
bonds (distance) P-C4' energy: -26.117
flat angles C4'-P-C4' energy: -21.222
flat angles P-C4'-P energy: -11.237
tors. eta vs tors. theta energy: -14.157
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: 7, replica: 5
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -285.693009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.693009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.270940 (E_RNA)
where:
Base-Base interactions energy: -185.118
where: short stacking energy: -79.746
Base-Backbone interact. energy: -0.395
local terms energy: -106.109570
where:
bonds (distance) C4'-P energy: -16.972
bonds (distance) P-C4' energy: -26.643
flat angles C4'-P-C4' energy: -24.926
flat angles P-C4'-P energy: -19.753
tors. eta vs tors. theta energy: -17.815
Dist. restrs. and SS energy: 5.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -273.715754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.715754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.512934 (E_RNA)
where:
Base-Base interactions energy: -180.068
where: short stacking energy: -76.110
Base-Backbone interact. energy: -1.700
local terms energy: -94.744827
where:
bonds (distance) C4'-P energy: -11.913
bonds (distance) P-C4' energy: -29.099
flat angles C4'-P-C4' energy: -25.113
flat angles P-C4'-P energy: -16.775
tors. eta vs tors. theta energy: -11.846
Dist. restrs. and SS energy: 2.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -452.230238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.230238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.111097 (E_RNA)
where:
Base-Base interactions energy: -314.231
where: short stacking energy: -124.477
Base-Backbone interact. energy: -1.668
local terms energy: -138.211846
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -24.775
flat angles C4'-P-C4' energy: -28.387
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -33.065
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: 2, replica: 1
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -428.520150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.520150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.169774 (E_RNA)
where:
Base-Base interactions energy: -302.709
where: short stacking energy: -127.855
Base-Backbone interact. energy: -0.128
local terms energy: -127.333381
where:
bonds (distance) C4'-P energy: -24.721
bonds (distance) P-C4' energy: -28.204
flat angles C4'-P-C4' energy: -26.951
flat angles P-C4'-P energy: -12.362
tors. eta vs tors. theta energy: -35.095
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: 3, replica: 2
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -420.497980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.497980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.048747 (E_RNA)
where:
Base-Base interactions energy: -295.290
where: short stacking energy: -119.716
Base-Backbone interact. energy: -0.651
local terms energy: -126.107737
where:
bonds (distance) C4'-P energy: -21.894
bonds (distance) P-C4' energy: -22.053
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -21.720
tors. eta vs tors. theta energy: -30.517
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: 8
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -368.236300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.236300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.644537 (E_RNA)
where:
Base-Base interactions energy: -257.907
where: short stacking energy: -105.417
Base-Backbone interact. energy: 4.362
local terms energy: -116.099928
where:
bonds (distance) C4'-P energy: -26.521
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -25.288
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -22.568
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -300.014784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.014784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.213591 (E_RNA)
where:
Base-Base interactions energy: -202.600
where: short stacking energy: -86.100
Base-Backbone interact. energy: -0.499
local terms energy: -100.114143
where:
bonds (distance) C4'-P energy: -21.965
bonds (distance) P-C4' energy: -22.064
flat angles C4'-P-C4' energy: -23.168
flat angles P-C4'-P energy: -19.689
tors. eta vs tors. theta energy: -13.228
Dist. restrs. and SS energy: 3.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -303.769191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.769191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.206144 (E_RNA)
where:
Base-Base interactions energy: -193.500
where: short stacking energy: -91.373
Base-Backbone interact. energy: -0.151
local terms energy: -113.554546
where:
bonds (distance) C4'-P energy: -28.311
bonds (distance) P-C4' energy: -26.267
flat angles C4'-P-C4' energy: -28.420
flat angles P-C4'-P energy: -15.486
tors. eta vs tors. theta energy: -15.071
Dist. restrs. and SS energy: 3.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -319.908802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.908802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.872102 (E_RNA)
where:
Base-Base interactions energy: -221.117
where: short stacking energy: -91.707
Base-Backbone interact. energy: -0.055
local terms energy: -99.700604
where:
bonds (distance) C4'-P energy: -18.611
bonds (distance) P-C4' energy: -30.298
flat angles C4'-P-C4' energy: -22.347
flat angles P-C4'-P energy: -9.274
tors. eta vs tors. theta energy: -19.171
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -245.991503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.991503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.533886 (E_RNA)
where:
Base-Base interactions energy: -166.781
where: short stacking energy: -70.175
Base-Backbone interact. energy: -0.838
local terms energy: -82.915402
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -20.143
flat angles C4'-P-C4' energy: -19.745
flat angles P-C4'-P energy: -16.416
tors. eta vs tors. theta energy: -7.549
Dist. restrs. and SS energy: 4.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -462.124418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.124418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.100739 (E_RNA)
where:
Base-Base interactions energy: -318.587
where: short stacking energy: -131.506
Base-Backbone interact. energy: -0.202
local terms energy: -144.312568
where:
bonds (distance) C4'-P energy: -22.347
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -28.157
flat angles P-C4'-P energy: -24.909
tors. eta vs tors. theta energy: -38.569
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -449.583865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.583865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.776783 (E_RNA)
where:
Base-Base interactions energy: -308.468
where: short stacking energy: -133.581
Base-Backbone interact. energy: -0.308
local terms energy: -143.001409
where:
bonds (distance) C4'-P energy: -32.012
bonds (distance) P-C4' energy: -23.760
flat angles C4'-P-C4' energy: -29.324
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -34.232
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -410.430926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.430926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.222168 (E_RNA)
where:
Base-Base interactions energy: -293.193
where: short stacking energy: -118.291
Base-Backbone interact. energy: -0.480
local terms energy: -120.549371
where:
bonds (distance) C4'-P energy: -20.217
bonds (distance) P-C4' energy: -26.457
flat angles C4'-P-C4' energy: -24.422
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -29.224
Dist. restrs. and SS energy: 3.791 (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: 8
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -364.202402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.202402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.914375 (E_RNA)
where:
Base-Base interactions energy: -254.227
where: short stacking energy: -109.954
Base-Backbone interact. energy: 0.714
local terms energy: -112.401176
where:
bonds (distance) C4'-P energy: -23.868
bonds (distance) P-C4' energy: -16.623
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -18.926
tors. eta vs tors. theta energy: -22.793
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: 5, replica: 3
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -311.430293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.430293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.812282 (E_RNA)
where:
Base-Base interactions energy: -199.839
where: short stacking energy: -90.829
Base-Backbone interact. energy: -0.669
local terms energy: -112.349258
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -25.529
flat angles C4'-P-C4' energy: -28.615
flat angles P-C4'-P energy: -11.772
tors. eta vs tors. theta energy: -21.701
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -288.748392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.748392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.351779 (E_RNA)
where:
Base-Base interactions energy: -190.296
where: short stacking energy: -84.089
Base-Backbone interact. energy: -0.651
local terms energy: -105.404691
where:
bonds (distance) C4'-P energy: -20.067
bonds (distance) P-C4' energy: -25.322
flat angles C4'-P-C4' energy: -20.073
flat angles P-C4'-P energy: -20.764
tors. eta vs tors. theta energy: -19.179
Dist. restrs. and SS energy: 7.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -270.193220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.193220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.761335 (E_RNA)
where:
Base-Base interactions energy: -178.546
where: short stacking energy: -77.357
Base-Backbone interact. energy: -0.240
local terms energy: -92.975306
where:
bonds (distance) C4'-P energy: -20.188
bonds (distance) P-C4' energy: -30.524
flat angles C4'-P-C4' energy: -28.364
flat angles P-C4'-P energy: -3.959
tors. eta vs tors. theta energy: -9.941
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: 7
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -324.777388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.777388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.415504 (E_RNA)
where:
Base-Base interactions energy: -227.248
where: short stacking energy: -105.918
Base-Backbone interact. energy: 0.036
local terms energy: -98.203460
where:
bonds (distance) C4'-P energy: -11.434
bonds (distance) P-C4' energy: -22.113
flat angles C4'-P-C4' energy: -21.325
flat angles P-C4'-P energy: -14.779
tors. eta vs tors. theta energy: -28.553
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -468.061490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.061490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.932336 (E_RNA)
where:
Base-Base interactions energy: -314.985
where: short stacking energy: -126.048
Base-Backbone interact. energy: -1.090
local terms energy: -152.857947
where:
bonds (distance) C4'-P energy: -32.356
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -29.951
flat angles P-C4'-P energy: -20.804
tors. eta vs tors. theta energy: -40.829
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -438.194127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.194127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.231669 (E_RNA)
where:
Base-Base interactions energy: -304.678
where: short stacking energy: -125.778
Base-Backbone interact. energy: -0.552
local terms energy: -135.001837
where:
bonds (distance) C4'-P energy: -25.885
bonds (distance) P-C4' energy: -29.063
flat angles C4'-P-C4' energy: -30.826
flat angles P-C4'-P energy: -15.989
tors. eta vs tors. theta energy: -33.239
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: 3, replica: 2
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -416.267054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.267054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.780244 (E_RNA)
where:
Base-Base interactions energy: -297.242
where: short stacking energy: -122.233
Base-Backbone interact. energy: 1.539
local terms energy: -122.077018
where:
bonds (distance) C4'-P energy: -24.369
bonds (distance) P-C4' energy: -22.277
flat angles C4'-P-C4' energy: -28.850
flat angles P-C4'-P energy: -16.216
tors. eta vs tors. theta energy: -30.366
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -374.662266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.662266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.742649 (E_RNA)
where:
Base-Base interactions energy: -258.249
where: short stacking energy: -104.441
Base-Backbone interact. energy: -1.155
local terms energy: -116.338214
where:
bonds (distance) C4'-P energy: -26.755
bonds (distance) P-C4' energy: -16.891
flat angles C4'-P-C4' energy: -27.447
flat angles P-C4'-P energy: -14.754
tors. eta vs tors. theta energy: -30.491
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: 5, replica: 3
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -309.179997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.179997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.052413 (E_RNA)
where:
Base-Base interactions energy: -200.742
where: short stacking energy: -87.617
Base-Backbone interact. energy: -0.216
local terms energy: -112.805091
where:
bonds (distance) C4'-P energy: -34.441
bonds (distance) P-C4' energy: -30.048
flat angles C4'-P-C4' energy: -20.554
flat angles P-C4'-P energy: -17.613
tors. eta vs tors. theta energy: -10.148
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -291.655778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.655778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.855977 (E_RNA)
where:
Base-Base interactions energy: -183.728
where: short stacking energy: -79.000
Base-Backbone interact. energy: -0.014
local terms energy: -108.114402
where:
bonds (distance) C4'-P energy: -20.611
bonds (distance) P-C4' energy: -28.623
flat angles C4'-P-C4' energy: -25.611
flat angles P-C4'-P energy: -20.216
tors. eta vs tors. theta energy: -13.054
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -276.076234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.076234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.861508 (E_RNA)
where:
Base-Base interactions energy: -193.969
where: short stacking energy: -73.723
Base-Backbone interact. energy: -0.332
local terms energy: -91.560341
where:
bonds (distance) C4'-P energy: -23.019
bonds (distance) P-C4' energy: -14.999
flat angles C4'-P-C4' energy: -21.046
flat angles P-C4'-P energy: -14.196
tors. eta vs tors. theta energy: -18.301
Dist. restrs. and SS energy: 9.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -316.478112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.478112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.749133 (E_RNA)
where:
Base-Base interactions energy: -218.233
where: short stacking energy: -93.320
Base-Backbone interact. energy: -0.307
local terms energy: -99.209711
where:
bonds (distance) C4'-P energy: -18.660
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -22.340
flat angles P-C4'-P energy: -12.369
tors. eta vs tors. theta energy: -17.182
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -451.339355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.339355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.732404 (E_RNA)
where:
Base-Base interactions energy: -313.974
where: short stacking energy: -126.515
Base-Backbone interact. energy: -0.427
local terms energy: -139.330787
where:
bonds (distance) C4'-P energy: -25.226
bonds (distance) P-C4' energy: -28.037
flat angles C4'-P-C4' energy: -27.292
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -39.469
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -444.279770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.279770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.277468 (E_RNA)
where:
Base-Base interactions energy: -310.965
where: short stacking energy: -125.909
Base-Backbone interact. energy: -0.406
local terms energy: -134.906304
where:
bonds (distance) C4'-P energy: -28.865
bonds (distance) P-C4' energy: -29.900
flat angles C4'-P-C4' energy: -28.687
flat angles P-C4'-P energy: -16.680
tors. eta vs tors. theta energy: -30.774
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: 3, replica: 2
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -410.416436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.416436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.965735 (E_RNA)
where:
Base-Base interactions energy: -293.777
where: short stacking energy: -114.424
Base-Backbone interact. energy: -0.893
local terms energy: -119.295510
where:
bonds (distance) C4'-P energy: -24.863
bonds (distance) P-C4' energy: -27.711
flat angles C4'-P-C4' energy: -26.641
flat angles P-C4'-P energy: -16.433
tors. eta vs tors. theta energy: -23.647
Dist. restrs. and SS energy: 3.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -370.637746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.637746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.672792 (E_RNA)
where:
Base-Base interactions energy: -246.118
where: short stacking energy: -117.505
Base-Backbone interact. energy: 1.107
local terms energy: -126.661367
where:
bonds (distance) C4'-P energy: -29.433
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -23.750
flat angles P-C4'-P energy: -17.783
tors. eta vs tors. theta energy: -29.299
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: 5, replica: 6
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -296.177960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.177960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.561147 (E_RNA)
where:
Base-Base interactions energy: -189.790
where: short stacking energy: -82.296
Base-Backbone interact. energy: -0.695
local terms energy: -107.194385
where:
bonds (distance) C4'-P energy: -19.500
bonds (distance) P-C4' energy: -24.972
flat angles C4'-P-C4' energy: -34.411
flat angles P-C4'-P energy: -12.239
tors. eta vs tors. theta energy: -16.073
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -285.293153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.293153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.189652 (E_RNA)
where:
Base-Base interactions energy: -186.012
where: short stacking energy: -76.108
Base-Backbone interact. energy: -0.418
local terms energy: -101.934053
where:
bonds (distance) C4'-P energy: -29.197
bonds (distance) P-C4' energy: -20.940
flat angles C4'-P-C4' energy: -26.616
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -12.792
Dist. restrs. and SS energy: 1.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -300.363186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.363186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.133856 (E_RNA)
where:
Base-Base interactions energy: -203.608
where: short stacking energy: -92.781
Base-Backbone interact. energy: 0.988
local terms energy: -101.271871
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -18.619
flat angles C4'-P-C4' energy: -25.574
flat angles P-C4'-P energy: -12.683
tors. eta vs tors. theta energy: -23.141
Dist. restrs. and SS energy: 2.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -283.471004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.471004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.681905 (E_RNA)
where:
Base-Base interactions energy: -179.941
where: short stacking energy: -87.960
Base-Backbone interact. energy: 0.803
local terms energy: -109.543703
where:
bonds (distance) C4'-P energy: -21.896
bonds (distance) P-C4' energy: -20.085
flat angles C4'-P-C4' energy: -27.254
flat angles P-C4'-P energy: -14.252
tors. eta vs tors. theta energy: -26.057
Dist. restrs. and SS energy: 5.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -451.296347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.296347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.838041 (E_RNA)
where:
Base-Base interactions energy: -313.792
where: short stacking energy: -136.798
Base-Backbone interact. energy: -1.905
local terms energy: -137.141069
where:
bonds (distance) C4'-P energy: -23.368
bonds (distance) P-C4' energy: -31.533
flat angles C4'-P-C4' energy: -24.086
flat angles P-C4'-P energy: -21.755
tors. eta vs tors. theta energy: -36.399
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: 1
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -441.026222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.026222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.667860 (E_RNA)
where:
Base-Base interactions energy: -305.975
where: short stacking energy: -123.771
Base-Backbone interact. energy: -0.914
local terms energy: -135.779391
where:
bonds (distance) C4'-P energy: -23.601
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -29.778
flat angles P-C4'-P energy: -17.937
tors. eta vs tors. theta energy: -36.644
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: 171
Temperature: 1.028571
Total energy: -402.293862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.293862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.018413 (E_RNA)
where:
Base-Base interactions energy: -289.639
where: short stacking energy: -120.048
Base-Backbone interact. energy: -0.180
local terms energy: -115.199641
where:
bonds (distance) C4'-P energy: -28.230
bonds (distance) P-C4' energy: -19.929
flat angles C4'-P-C4' energy: -27.380
flat angles P-C4'-P energy: -12.951
tors. eta vs tors. theta energy: -26.711
Dist. restrs. and SS energy: 2.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -303.499317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.499317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.580546 (E_RNA)
where:
Base-Base interactions energy: -192.331
where: short stacking energy: -82.570
Base-Backbone interact. energy: -0.931
local terms energy: -111.318043
where:
bonds (distance) C4'-P energy: -25.894
bonds (distance) P-C4' energy: -24.959
flat angles C4'-P-C4' energy: -27.009
flat angles P-C4'-P energy: -17.060
tors. eta vs tors. theta energy: -16.395
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -356.403939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.403939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.070071 (E_RNA)
where:
Base-Base interactions energy: -244.012
where: short stacking energy: -105.225
Base-Backbone interact. energy: 2.150
local terms energy: -116.207854
where:
bonds (distance) C4'-P energy: -23.418
bonds (distance) P-C4' energy: -18.451
flat angles C4'-P-C4' energy: -24.692
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -26.623
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -280.853214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.853214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.410223 (E_RNA)
where:
Base-Base interactions energy: -177.876
where: short stacking energy: -79.957
Base-Backbone interact. energy: -0.422
local terms energy: -106.216587
where:
bonds (distance) C4'-P energy: -26.148
bonds (distance) P-C4' energy: -22.945
flat angles C4'-P-C4' energy: -26.895
flat angles P-C4'-P energy: -16.299
tors. eta vs tors. theta energy: -13.929
Dist. restrs. and SS energy: 2.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -278.087635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.087635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.960146 (E_RNA)
where:
Base-Base interactions energy: -179.098
where: short stacking energy: -77.000
Base-Backbone interact. energy: -0.293
local terms energy: -103.199665
where:
bonds (distance) C4'-P energy: -23.781
bonds (distance) P-C4' energy: -27.090
flat angles C4'-P-C4' energy: -19.909
flat angles P-C4'-P energy: -15.817
tors. eta vs tors. theta energy: -16.602
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -274.704891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.704891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.627185 (E_RNA)
where:
Base-Base interactions energy: -171.989
where: short stacking energy: -64.600
Base-Backbone interact. energy: -1.551
local terms energy: -106.087578
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -26.964
flat angles C4'-P-C4' energy: -28.283
flat angles P-C4'-P energy: -16.110
tors. eta vs tors. theta energy: -10.595
Dist. restrs. and SS energy: 4.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -453.683335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.683335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.319919 (E_RNA)
where:
Base-Base interactions energy: -316.440
where: short stacking energy: -129.796
Base-Backbone interact. energy: -0.790
local terms energy: -137.089905
where:
bonds (distance) C4'-P energy: -25.029
bonds (distance) P-C4' energy: -22.764
flat angles C4'-P-C4' energy: -30.677
flat angles P-C4'-P energy: -18.763
tors. eta vs tors. theta energy: -39.857
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -441.620173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.620173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.056193 (E_RNA)
where:
Base-Base interactions energy: -300.056
where: short stacking energy: -120.984
Base-Backbone interact. energy: -0.142
local terms energy: -142.857743
where:
bonds (distance) C4'-P energy: -29.234
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -21.569
tors. eta vs tors. theta energy: -33.095
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: 3, replica: 2
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -403.882138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.882138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.837809 (E_RNA)
where:
Base-Base interactions energy: -289.550
where: short stacking energy: -113.207
Base-Backbone interact. energy: -0.089
local terms energy: -117.198307
where:
bonds (distance) C4'-P energy: -25.383
bonds (distance) P-C4' energy: -23.426
flat angles C4'-P-C4' energy: -20.888
flat angles P-C4'-P energy: -20.239
tors. eta vs tors. theta energy: -27.263
Dist. restrs. and SS energy: 2.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -310.868829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.868829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.801425 (E_RNA)
where:
Base-Base interactions energy: -213.066
where: short stacking energy: -102.192
Base-Backbone interact. energy: 0.557
local terms energy: -105.291774
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -21.743
flat angles C4'-P-C4' energy: -22.324
flat angles P-C4'-P energy: -12.723
tors. eta vs tors. theta energy: -23.011
Dist. restrs. and SS energy: 6.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -331.906377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.906377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.240815 (E_RNA)
where:
Base-Base interactions energy: -218.208
where: short stacking energy: -103.523
Base-Backbone interact. energy: 1.929
local terms energy: -115.962693
where:
bonds (distance) C4'-P energy: -28.187
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -26.409
flat angles P-C4'-P energy: -16.817
tors. eta vs tors. theta energy: -16.625
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -293.346310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.346310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.780799 (E_RNA)
where:
Base-Base interactions energy: -186.643
where: short stacking energy: -84.004
Base-Backbone interact. energy: -0.266
local terms energy: -107.872414
where:
bonds (distance) C4'-P energy: -18.810
bonds (distance) P-C4' energy: -17.765
flat angles C4'-P-C4' energy: -23.974
flat angles P-C4'-P energy: -21.685
tors. eta vs tors. theta energy: -25.640
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: 7, replica: 5
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -270.302638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.302638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.343204 (E_RNA)
where:
Base-Base interactions energy: -176.956
where: short stacking energy: -68.523
Base-Backbone interact. energy: -0.231
local terms energy: -94.172415
where:
bonds (distance) C4'-P energy: -27.419
bonds (distance) P-C4' energy: -20.569
flat angles C4'-P-C4' energy: -18.101
flat angles P-C4'-P energy: -14.722
tors. eta vs tors. theta energy: -13.362
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -265.614059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.614059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.709416 (E_RNA)
where:
Base-Base interactions energy: -174.581
where: short stacking energy: -71.794
Base-Backbone interact. energy: -0.559
local terms energy: -92.872204
where:
bonds (distance) C4'-P energy: -20.059
bonds (distance) P-C4' energy: -29.190
flat angles C4'-P-C4' energy: -27.278
flat angles P-C4'-P energy: -5.101
tors. eta vs tors. theta energy: -11.245
Dist. restrs. and SS energy: 2.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -438.169807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.169807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.961060 (E_RNA)
where:
Base-Base interactions energy: -300.709
where: short stacking energy: -121.613
Base-Backbone interact. energy: -0.505
local terms energy: -137.746962
where:
bonds (distance) C4'-P energy: -23.756
bonds (distance) P-C4' energy: -27.000
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -21.778
tors. eta vs tors. theta energy: -37.210
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -444.331642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.331642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.009149 (E_RNA)
where:
Base-Base interactions energy: -301.955
where: short stacking energy: -125.799
Base-Backbone interact. energy: -1.185
local terms energy: -142.868995
where:
bonds (distance) C4'-P energy: -27.644
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -19.420
tors. eta vs tors. theta energy: -37.862
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: 3, replica: 2
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -418.213508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.213508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.551530 (E_RNA)
where:
Base-Base interactions energy: -293.455
where: short stacking energy: -111.815
Base-Backbone interact. energy: -1.888
local terms energy: -123.208433
where:
bonds (distance) C4'-P energy: -22.742
bonds (distance) P-C4' energy: -21.157
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -19.738
tors. eta vs tors. theta energy: -26.879
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -317.564726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.564726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.170553 (E_RNA)
where:
Base-Base interactions energy: -207.429
where: short stacking energy: -99.383
Base-Backbone interact. energy: -0.441
local terms energy: -110.300354
where:
bonds (distance) C4'-P energy: -21.637
bonds (distance) P-C4' energy: -22.791
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -19.155
tors. eta vs tors. theta energy: -17.577
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: 5, replica: 6
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -297.360121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.360121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.431912 (E_RNA)
where:
Base-Base interactions energy: -177.680
where: short stacking energy: -74.857
Base-Backbone interact. energy: 0.253
local terms energy: -122.004922
where:
bonds (distance) C4'-P energy: -25.953
bonds (distance) P-C4' energy: -31.529
flat angles C4'-P-C4' energy: -28.987
flat angles P-C4'-P energy: -18.249
tors. eta vs tors. theta energy: -17.286
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -288.272931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.272931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.789261 (E_RNA)
where:
Base-Base interactions energy: -201.116
where: short stacking energy: -94.649
Base-Backbone interact. energy: -0.391
local terms energy: -89.282684
where:
bonds (distance) C4'-P energy: -20.063
bonds (distance) P-C4' energy: -16.470
flat angles C4'-P-C4' energy: -21.378
flat angles P-C4'-P energy: -15.406
tors. eta vs tors. theta energy: -15.965
Dist. restrs. and SS energy: 2.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -273.826976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.826976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.893564 (E_RNA)
where:
Base-Base interactions energy: -180.097
where: short stacking energy: -72.594
Base-Backbone interact. energy: -0.080
local terms energy: -95.716331
where:
bonds (distance) C4'-P energy: -27.094
bonds (distance) P-C4' energy: -23.918
flat angles C4'-P-C4' energy: -18.703
flat angles P-C4'-P energy: -11.819
tors. eta vs tors. theta energy: -14.181
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: 8, replica: 3
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -272.127377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.127377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.154615 (E_RNA)
where:
Base-Base interactions energy: -174.799
where: short stacking energy: -79.544
Base-Backbone interact. energy: -0.716
local terms energy: -97.639444
where:
bonds (distance) C4'-P energy: -22.838
bonds (distance) P-C4' energy: -22.181
flat angles C4'-P-C4' energy: -22.391
flat angles P-C4'-P energy: -12.926
tors. eta vs tors. theta energy: -17.304
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: 1, replica: 1
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -453.066896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.066896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.315239 (E_RNA)
where:
Base-Base interactions energy: -309.133
where: short stacking energy: -122.903
Base-Backbone interact. energy: -0.553
local terms energy: -144.629639
where:
bonds (distance) C4'-P energy: -26.582
bonds (distance) P-C4' energy: -30.501
flat angles C4'-P-C4' energy: -33.190
flat angles P-C4'-P energy: -18.168
tors. eta vs tors. theta energy: -36.189
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: 2, replica: 4
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -442.586458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.586458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.688573 (E_RNA)
where:
Base-Base interactions energy: -310.227
where: short stacking energy: -141.830
Base-Backbone interact. energy: -0.169
local terms energy: -133.291809
where:
bonds (distance) C4'-P energy: -25.408
bonds (distance) P-C4' energy: -23.043
flat angles C4'-P-C4' energy: -25.254
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -36.736
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: 2
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -418.965223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.965223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.323777 (E_RNA)
where:
Base-Base interactions energy: -291.883
where: short stacking energy: -108.494
Base-Backbone interact. energy: -1.076
local terms energy: -126.364948
where:
bonds (distance) C4'-P energy: -26.761
bonds (distance) P-C4' energy: -27.859
flat angles C4'-P-C4' energy: -25.279
flat angles P-C4'-P energy: -20.863
tors. eta vs tors. theta energy: -25.603
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -334.598950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.598950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.556278 (E_RNA)
where:
Base-Base interactions energy: -213.509
where: short stacking energy: -97.369
Base-Backbone interact. energy: -0.354
local terms energy: -122.777004
where:
bonds (distance) C4'-P energy: -22.858
bonds (distance) P-C4' energy: -31.744
flat angles C4'-P-C4' energy: -29.028
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -18.974
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -297.911935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.911935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.030079 (E_RNA)
where:
Base-Base interactions energy: -184.031
where: short stacking energy: -77.952
Base-Backbone interact. energy: -0.031
local terms energy: -114.968449
where:
bonds (distance) C4'-P energy: -23.878
bonds (distance) P-C4' energy: -29.103
flat angles C4'-P-C4' energy: -26.573
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -12.112
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -276.988432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.988432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.866609 (E_RNA)
where:
Base-Base interactions energy: -181.863
where: short stacking energy: -82.699
Base-Backbone interact. energy: -0.608
local terms energy: -96.395560
where:
bonds (distance) C4'-P energy: -17.541
bonds (distance) P-C4' energy: -25.331
flat angles C4'-P-C4' energy: -27.540
flat angles P-C4'-P energy: -18.291
tors. eta vs tors. theta energy: -7.693
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: 7, replica: 3
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -284.874480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.874480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.881473 (E_RNA)
where:
Base-Base interactions energy: -198.401
where: short stacking energy: -89.800
Base-Backbone interact. energy: 2.086
local terms energy: -89.566733
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -23.809
flat angles C4'-P-C4' energy: -16.020
flat angles P-C4'-P energy: -8.279
tors. eta vs tors. theta energy: -16.213
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -281.335675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.335675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.468234 (E_RNA)
where:
Base-Base interactions energy: -181.570
where: short stacking energy: -78.961
Base-Backbone interact. energy: -0.488
local terms energy: -100.410757
where:
bonds (distance) C4'-P energy: -23.233
bonds (distance) P-C4' energy: -19.014
flat angles C4'-P-C4' energy: -30.342
flat angles P-C4'-P energy: -10.615
tors. eta vs tors. theta energy: -17.207
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -478.257094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.257094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.103115 (E_RNA)
where:
Base-Base interactions energy: -326.879
where: short stacking energy: -129.298
Base-Backbone interact. energy: 0.820
local terms energy: -154.043515
where:
bonds (distance) C4'-P energy: -24.436
bonds (distance) P-C4' energy: -32.691
flat angles C4'-P-C4' energy: -31.874
flat angles P-C4'-P energy: -27.185
tors. eta vs tors. theta energy: -37.857
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -456.664547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.664547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.937992 (E_RNA)
where:
Base-Base interactions energy: -320.171
where: short stacking energy: -136.809
Base-Backbone interact. energy: -1.634
local terms energy: -136.132706
where:
bonds (distance) C4'-P energy: -26.672
bonds (distance) P-C4' energy: -24.664
flat angles C4'-P-C4' energy: -29.182
flat angles P-C4'-P energy: -17.373
tors. eta vs tors. theta energy: -38.241
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: 3, replica: 2
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -407.850742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.850742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.737397 (E_RNA)
where:
Base-Base interactions energy: -288.960
where: short stacking energy: -102.812
Base-Backbone interact. energy: -1.173
local terms energy: -118.603933
where:
bonds (distance) C4'-P energy: -26.820
bonds (distance) P-C4' energy: -26.871
flat angles C4'-P-C4' energy: -27.021
flat angles P-C4'-P energy: -15.487
tors. eta vs tors. theta energy: -22.405
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: 4, replica: 8
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -341.031583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.031583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.595379 (E_RNA)
where:
Base-Base interactions energy: -234.341
where: short stacking energy: -89.750
Base-Backbone interact. energy: -0.812
local terms energy: -106.442667
where:
bonds (distance) C4'-P energy: -18.969
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -22.790
flat angles P-C4'-P energy: -16.695
tors. eta vs tors. theta energy: -21.533
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -296.459704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.459704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.067104 (E_RNA)
where:
Base-Base interactions energy: -189.823
where: short stacking energy: -80.382
Base-Backbone interact. energy: -0.565
local terms energy: -108.678726
where:
bonds (distance) C4'-P energy: -29.149
bonds (distance) P-C4' energy: -22.940
flat angles C4'-P-C4' energy: -28.138
flat angles P-C4'-P energy: -15.854
tors. eta vs tors. theta energy: -12.597
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: 3
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -302.806974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.806974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.552995 (E_RNA)
where:
Base-Base interactions energy: -192.597
where: short stacking energy: -88.462
Base-Backbone interact. energy: -0.119
local terms energy: -110.837051
where:
bonds (distance) C4'-P energy: -25.478
bonds (distance) P-C4' energy: -23.349
flat angles C4'-P-C4' energy: -29.464
flat angles P-C4'-P energy: -11.691
tors. eta vs tors. theta energy: -20.855
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: 6
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -262.620013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.620013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.110228 (E_RNA)
where:
Base-Base interactions energy: -175.684
where: short stacking energy: -76.647
Base-Backbone interact. energy: -0.372
local terms energy: -87.054611
where:
bonds (distance) C4'-P energy: -20.478
bonds (distance) P-C4' energy: -23.942
flat angles C4'-P-C4' energy: -23.199
flat angles P-C4'-P energy: -8.290
tors. eta vs tors. theta energy: -11.145
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -276.883386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.883386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.235576 (E_RNA)
where:
Base-Base interactions energy: -187.660
where: short stacking energy: -79.691
Base-Backbone interact. energy: -0.958
local terms energy: -89.617319
where:
bonds (distance) C4'-P energy: -19.085
bonds (distance) P-C4' energy: -27.361
flat angles C4'-P-C4' energy: -20.871
flat angles P-C4'-P energy: -6.842
tors. eta vs tors. theta energy: -15.457
Dist. restrs. and SS energy: 1.352 (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: 176
Temperature: 0.900000
Total energy: -457.597681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.597681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.370743 (E_RNA)
where:
Base-Base interactions energy: -306.205
where: short stacking energy: -131.698
Base-Backbone interact. energy: -1.860
local terms energy: -150.306437
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -27.738
flat angles C4'-P-C4' energy: -35.433
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -38.728
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -451.405149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.405149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.976389 (E_RNA)
where:
Base-Base interactions energy: -308.678
where: short stacking energy: -128.768
Base-Backbone interact. energy: -0.634
local terms energy: -143.663756
where:
bonds (distance) C4'-P energy: -29.395
bonds (distance) P-C4' energy: -30.076
flat angles C4'-P-C4' energy: -27.846
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -35.685
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -361.276060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.276060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.446798 (E_RNA)
where:
Base-Base interactions energy: -231.951
where: short stacking energy: -89.537
Base-Backbone interact. energy: -1.208
local terms energy: -129.287461
where:
bonds (distance) C4'-P energy: -32.463
bonds (distance) P-C4' energy: -34.308
flat angles C4'-P-C4' energy: -21.496
flat angles P-C4'-P energy: -19.132
tors. eta vs tors. theta energy: -21.888
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: 2
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -390.685179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.685179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.042948 (E_RNA)
where:
Base-Base interactions energy: -283.147
where: short stacking energy: -110.650
Base-Backbone interact. energy: -0.025
local terms energy: -107.870981
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -25.409
flat angles C4'-P-C4' energy: -26.452
flat angles P-C4'-P energy: -16.654
tors. eta vs tors. theta energy: -22.658
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -307.886812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.886812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.240148 (E_RNA)
where:
Base-Base interactions energy: -200.070
where: short stacking energy: -78.353
Base-Backbone interact. energy: -0.286
local terms energy: -108.884739
where:
bonds (distance) C4'-P energy: -29.820
bonds (distance) P-C4' energy: -28.150
flat angles C4'-P-C4' energy: -22.391
flat angles P-C4'-P energy: -14.406
tors. eta vs tors. theta energy: -14.118
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: 6, replica: 5
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -287.605292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.605292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.003355 (E_RNA)
where:
Base-Base interactions energy: -174.053
where: short stacking energy: -64.982
Base-Backbone interact. energy: -1.075
local terms energy: -114.874661
where:
bonds (distance) C4'-P energy: -26.891
bonds (distance) P-C4' energy: -29.883
flat angles C4'-P-C4' energy: -23.900
flat angles P-C4'-P energy: -11.211
tors. eta vs tors. theta energy: -22.990
Dist. restrs. and SS energy: 2.398 (S_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: 176
Temperature: 1.285714
Total energy: -296.522547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.522547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.295855 (E_RNA)
where:
Base-Base interactions energy: -187.313
where: short stacking energy: -79.908
Base-Backbone interact. energy: -0.140
local terms energy: -109.843085
where:
bonds (distance) C4'-P energy: -25.709
bonds (distance) P-C4' energy: -22.737
flat angles C4'-P-C4' energy: -29.681
flat angles P-C4'-P energy: -13.914
tors. eta vs tors. theta energy: -17.802
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -257.440152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.440152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.839722 (E_RNA)
where:
Base-Base interactions energy: -156.892
where: short stacking energy: -62.839
Base-Backbone interact. energy: 0.029
local terms energy: -101.977002
where:
bonds (distance) C4'-P energy: -25.607
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -25.383
flat angles P-C4'-P energy: -12.778
tors. eta vs tors. theta energy: -9.524
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -475.303338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.303338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.128595 (E_RNA)
where:
Base-Base interactions energy: -328.410
where: short stacking energy: -139.426
Base-Backbone interact. energy: -0.968
local terms energy: -146.750797
where:
bonds (distance) C4'-P energy: -28.207
bonds (distance) P-C4' energy: -31.855
flat angles C4'-P-C4' energy: -27.305
flat angles P-C4'-P energy: -21.049
tors. eta vs tors. theta energy: -38.335
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: 2, replica: 1
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -453.949957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.949957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.728607 (E_RNA)
where:
Base-Base interactions energy: -322.564
where: short stacking energy: -134.157
Base-Backbone interact. energy: -0.803
local terms energy: -132.362468
where:
bonds (distance) C4'-P energy: -27.043
bonds (distance) P-C4' energy: -23.324
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -14.301
tors. eta vs tors. theta energy: -36.539
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: 3, replica: 8
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -355.964355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.964355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.107273 (E_RNA)
where:
Base-Base interactions energy: -239.146
where: short stacking energy: -96.183
Base-Backbone interact. energy: 0.443
local terms energy: -117.404763
where:
bonds (distance) C4'-P energy: -23.656
bonds (distance) P-C4' energy: -31.576
flat angles C4'-P-C4' energy: -24.280
flat angles P-C4'-P energy: -17.312
tors. eta vs tors. theta energy: -20.581
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -368.287611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.287611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.356005 (E_RNA)
where:
Base-Base interactions energy: -252.954
where: short stacking energy: -101.721
Base-Backbone interact. energy: -0.345
local terms energy: -119.056070
where:
bonds (distance) C4'-P energy: -24.124
bonds (distance) P-C4' energy: -26.321
flat angles C4'-P-C4' energy: -25.965
flat angles P-C4'-P energy: -19.384
tors. eta vs tors. theta energy: -23.261
Dist. restrs. and SS energy: 4.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -301.645414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.645414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.741925 (E_RNA)
where:
Base-Base interactions energy: -198.413
where: short stacking energy: -88.848
Base-Backbone interact. energy: -2.116
local terms energy: -103.278677
where:
bonds (distance) C4'-P energy: -21.082
bonds (distance) P-C4' energy: -23.826
flat angles C4'-P-C4' energy: -26.083
flat angles P-C4'-P energy: -14.763
tors. eta vs tors. theta energy: -17.525
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -305.938112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.938112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.228097 (E_RNA)
where:
Base-Base interactions energy: -209.519
where: short stacking energy: -80.764
Base-Backbone interact. energy: -1.230
local terms energy: -95.479853
where:
bonds (distance) C4'-P energy: -21.240
bonds (distance) P-C4' energy: -31.708
flat angles C4'-P-C4' energy: -10.494
flat angles P-C4'-P energy: -11.226
tors. eta vs tors. theta energy: -20.812
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -296.037523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.037523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.559399 (E_RNA)
where:
Base-Base interactions energy: -198.035
where: short stacking energy: -83.694
Base-Backbone interact. energy: -0.298
local terms energy: -99.226195
where:
bonds (distance) C4'-P energy: -20.167
bonds (distance) P-C4' energy: -23.838
flat angles C4'-P-C4' energy: -24.982
flat angles P-C4'-P energy: -13.890
tors. eta vs tors. theta energy: -16.349
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -257.337539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.337539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.716148 (E_RNA)
where:
Base-Base interactions energy: -170.581
where: short stacking energy: -70.788
Base-Backbone interact. energy: -1.008
local terms energy: -87.126964
where:
bonds (distance) C4'-P energy: -24.365
bonds (distance) P-C4' energy: -24.660
flat angles C4'-P-C4' energy: -15.804
flat angles P-C4'-P energy: -10.746
tors. eta vs tors. theta energy: -11.552
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -452.379076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.379076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.104732 (E_RNA)
where:
Base-Base interactions energy: -321.303
where: short stacking energy: -132.792
Base-Backbone interact. energy: -0.512
local terms energy: -132.290130
where:
bonds (distance) C4'-P energy: -23.787
bonds (distance) P-C4' energy: -28.957
flat angles C4'-P-C4' energy: -26.833
flat angles P-C4'-P energy: -16.683
tors. eta vs tors. theta energy: -36.029
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: 2, replica: 4
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -447.086025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.086025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.380983 (E_RNA)
where:
Base-Base interactions energy: -320.331
where: short stacking energy: -139.976
Base-Backbone interact. energy: -1.613
local terms energy: -126.437283
where:
bonds (distance) C4'-P energy: -24.225
bonds (distance) P-C4' energy: -27.801
flat angles C4'-P-C4' energy: -25.853
flat angles P-C4'-P energy: -8.623
tors. eta vs tors. theta energy: -39.935
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -393.037044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.037044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.289609 (E_RNA)
where:
Base-Base interactions energy: -277.340
where: short stacking energy: -109.693
Base-Backbone interact. energy: -0.394
local terms energy: -116.555765
where:
bonds (distance) C4'-P energy: -29.618
bonds (distance) P-C4' energy: -17.508
flat angles C4'-P-C4' energy: -25.971
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -22.718
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -351.980544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.980544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.491348 (E_RNA)
where:
Base-Base interactions energy: -227.788
where: short stacking energy: -95.252
Base-Backbone interact. energy: -1.971
local terms energy: -122.732298
where:
bonds (distance) C4'-P energy: -24.373
bonds (distance) P-C4' energy: -28.559
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -19.594
tors. eta vs tors. theta energy: -22.074
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -313.276365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.276365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.117866 (E_RNA)
where:
Base-Base interactions energy: -201.030
where: short stacking energy: -82.598
Base-Backbone interact. energy: -0.600
local terms energy: -114.487929
where:
bonds (distance) C4'-P energy: -25.546
bonds (distance) P-C4' energy: -28.394
flat angles C4'-P-C4' energy: -25.675
flat angles P-C4'-P energy: -16.359
tors. eta vs tors. theta energy: -18.514
Dist. restrs. and SS energy: 2.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -334.813596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.813596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.339846 (E_RNA)
where:
Base-Base interactions energy: -218.305
where: short stacking energy: -96.126
Base-Backbone interact. energy: -0.845
local terms energy: -121.189835
where:
bonds (distance) C4'-P energy: -23.962
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -27.795
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -23.341
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: 7, replica: 5
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -291.296100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.296100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.978825 (E_RNA)
where:
Base-Base interactions energy: -201.834
where: short stacking energy: -73.007
Base-Backbone interact. energy: -0.615
local terms energy: -91.530088
where:
bonds (distance) C4'-P energy: -18.711
bonds (distance) P-C4' energy: -28.385
flat angles C4'-P-C4' energy: -16.516
flat angles P-C4'-P energy: -12.704
tors. eta vs tors. theta energy: -15.214
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -251.288303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.288303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.935212 (E_RNA)
where:
Base-Base interactions energy: -165.678
where: short stacking energy: -59.531
Base-Backbone interact. energy: 1.481
local terms energy: -88.738998
where:
bonds (distance) C4'-P energy: -21.896
bonds (distance) P-C4' energy: -26.393
flat angles C4'-P-C4' energy: -20.954
flat angles P-C4'-P energy: -17.760
tors. eta vs tors. theta energy: -1.735
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. 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: -460.709220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.709220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.940138 (E_RNA)
where:
Base-Base interactions energy: -327.849
where: short stacking energy: -138.173
Base-Backbone interact. energy: -0.797
local terms energy: -133.293916
where:
bonds (distance) C4'-P energy: -19.633
bonds (distance) P-C4' energy: -27.322
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -19.599
tors. eta vs tors. theta energy: -37.155
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: 179
Temperature: 0.964286
Total energy: -434.311977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.311977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.573748 (E_RNA)
where:
Base-Base interactions energy: -293.067
where: short stacking energy: -129.671
Base-Backbone interact. energy: -2.285
local terms energy: -140.221737
where:
bonds (distance) C4'-P energy: -28.812
bonds (distance) P-C4' energy: -23.546
flat angles C4'-P-C4' energy: -27.983
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -37.646
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: 3, replica: 2
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -397.085767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.085767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.976414 (E_RNA)
where:
Base-Base interactions energy: -279.259
where: short stacking energy: -103.599
Base-Backbone interact. energy: -0.222
local terms energy: -118.495726
where:
bonds (distance) C4'-P energy: -22.122
bonds (distance) P-C4' energy: -24.408
flat angles C4'-P-C4' energy: -26.138
flat angles P-C4'-P energy: -21.921
tors. eta vs tors. theta energy: -23.906
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -329.330121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.330121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.959607 (E_RNA)
where:
Base-Base interactions energy: -215.394
where: short stacking energy: -99.712
Base-Backbone interact. energy: -0.550
local terms energy: -115.016404
where:
bonds (distance) C4'-P energy: -26.958
bonds (distance) P-C4' energy: -24.150
flat angles C4'-P-C4' energy: -25.855
flat angles P-C4'-P energy: -15.659
tors. eta vs tors. theta energy: -22.394
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: 5, replica: 8
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -309.769000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.769000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.470663 (E_RNA)
where:
Base-Base interactions energy: -208.867
where: short stacking energy: -95.883
Base-Backbone interact. energy: -0.324
local terms energy: -104.280389
where:
bonds (distance) C4'-P energy: -24.552
bonds (distance) P-C4' energy: -25.331
flat angles C4'-P-C4' energy: -18.262
flat angles P-C4'-P energy: -13.404
tors. eta vs tors. theta energy: -22.732
Dist. restrs. and SS energy: 3.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -320.896960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.896960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.519718 (E_RNA)
where:
Base-Base interactions energy: -205.737
where: short stacking energy: -91.875
Base-Backbone interact. energy: -0.939
local terms energy: -115.844175
where:
bonds (distance) C4'-P energy: -24.202
bonds (distance) P-C4' energy: -26.831
flat angles C4'-P-C4' energy: -25.354
flat angles P-C4'-P energy: -14.648
tors. eta vs tors. theta energy: -24.808
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: 7, replica: 5
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -285.682480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.682480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.137064 (E_RNA)
where:
Base-Base interactions energy: -193.803
where: short stacking energy: -81.666
Base-Backbone interact. energy: -2.211
local terms energy: -92.122520
where:
bonds (distance) C4'-P energy: -19.301
bonds (distance) P-C4' energy: -24.582
flat angles C4'-P-C4' energy: -21.712
flat angles P-C4'-P energy: -18.861
tors. eta vs tors. theta energy: -7.667
Dist. restrs. and SS energy: 2.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -275.147567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.147567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.864982 (E_RNA)
where:
Base-Base interactions energy: -190.693
where: short stacking energy: -84.919
Base-Backbone interact. energy: -0.298
local terms energy: -84.873648
where:
bonds (distance) C4'-P energy: -18.556
bonds (distance) P-C4' energy: -27.651
flat angles C4'-P-C4' energy: -13.830
flat angles P-C4'-P energy: -19.412
tors. eta vs tors. theta energy: -5.425
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -467.772920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.772920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.329360 (E_RNA)
where:
Base-Base interactions energy: -328.019
where: short stacking energy: -133.853
Base-Backbone interact. energy: -0.640
local terms energy: -140.670024
where:
bonds (distance) C4'-P energy: -24.315
bonds (distance) P-C4' energy: -27.760
flat angles C4'-P-C4' energy: -31.130
flat angles P-C4'-P energy: -20.660
tors. eta vs tors. theta energy: -36.805
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: 4
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -421.196511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.196511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.428660 (E_RNA)
where:
Base-Base interactions energy: -297.154
where: short stacking energy: -126.147
Base-Backbone interact. energy: -1.631
local terms energy: -123.642972
where:
bonds (distance) C4'-P energy: -18.627
bonds (distance) P-C4' energy: -24.439
flat angles C4'-P-C4' energy: -28.489
flat angles P-C4'-P energy: -17.074
tors. eta vs tors. theta energy: -35.014
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: 2
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -401.273273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.273273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.931041 (E_RNA)
where:
Base-Base interactions energy: -273.367
where: short stacking energy: -106.776
Base-Backbone interact. energy: -0.522
local terms energy: -128.042569
where:
bonds (distance) C4'-P energy: -28.062
bonds (distance) P-C4' energy: -30.172
flat angles C4'-P-C4' energy: -28.785
flat angles P-C4'-P energy: -18.151
tors. eta vs tors. theta energy: -22.873
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -326.010789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.010789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.689875 (E_RNA)
where:
Base-Base interactions energy: -210.336
where: short stacking energy: -97.750
Base-Backbone interact. energy: 0.221
local terms energy: -117.575217
where:
bonds (distance) C4'-P energy: -24.613
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -28.912
flat angles P-C4'-P energy: -11.861
tors. eta vs tors. theta energy: -21.240
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -316.369700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.369700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.496598 (E_RNA)
where:
Base-Base interactions energy: -213.514
where: short stacking energy: -97.774
Base-Backbone interact. energy: -2.135
local terms energy: -101.846915
where:
bonds (distance) C4'-P energy: -21.221
bonds (distance) P-C4' energy: -21.061
flat angles C4'-P-C4' energy: -24.073
flat angles P-C4'-P energy: -13.325
tors. eta vs tors. theta energy: -22.167
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: 6, replica: 8
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -306.630752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.630752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.734008 (E_RNA)
where:
Base-Base interactions energy: -198.155
where: short stacking energy: -73.708
Base-Backbone interact. energy: -0.953
local terms energy: -111.626195
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -33.366
flat angles C4'-P-C4' energy: -16.233
flat angles P-C4'-P energy: -13.816
tors. eta vs tors. theta energy: -21.403
Dist. restrs. and SS energy: 4.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -284.261671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.261671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.333931 (E_RNA)
where:
Base-Base interactions energy: -183.846
where: short stacking energy: -83.891
Base-Backbone interact. energy: -0.014
local terms energy: -104.474468
where:
bonds (distance) C4'-P energy: -21.334
bonds (distance) P-C4' energy: -30.388
flat angles C4'-P-C4' energy: -22.975
flat angles P-C4'-P energy: -13.519
tors. eta vs tors. theta energy: -16.259
Dist. restrs. and SS energy: 4.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -274.860988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.860988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.373565 (E_RNA)
where:
Base-Base interactions energy: -180.537
where: short stacking energy: -79.204
Base-Backbone interact. energy: 0.301
local terms energy: -97.138311
where:
bonds (distance) C4'-P energy: -17.024
bonds (distance) P-C4' energy: -28.144
flat angles C4'-P-C4' energy: -20.420
flat angles P-C4'-P energy: -12.206
tors. eta vs tors. theta energy: -19.343
Dist. restrs. and SS energy: 2.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -471.683210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.683210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.198062 (E_RNA)
where:
Base-Base interactions energy: -330.192
where: short stacking energy: -142.454
Base-Backbone interact. energy: -0.511
local terms energy: -142.495484
where:
bonds (distance) C4'-P energy: -26.874
bonds (distance) P-C4' energy: -28.832
flat angles C4'-P-C4' energy: -31.485
flat angles P-C4'-P energy: -17.612
tors. eta vs tors. theta energy: -37.692
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: 4
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -420.169513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.169513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.157611 (E_RNA)
where:
Base-Base interactions energy: -294.641
where: short stacking energy: -123.398
Base-Backbone interact. energy: -1.354
local terms energy: -127.162775
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -23.752
flat angles C4'-P-C4' energy: -26.310
flat angles P-C4'-P energy: -20.040
tors. eta vs tors. theta energy: -35.673
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: 2
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -388.644807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.644807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.476357 (E_RNA)
where:
Base-Base interactions energy: -276.723
where: short stacking energy: -120.556
Base-Backbone interact. energy: 0.596
local terms energy: -113.349372
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -23.393
flat angles C4'-P-C4' energy: -26.685
flat angles P-C4'-P energy: -11.763
tors. eta vs tors. theta energy: -25.658
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: 4, replica: 3
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -342.000720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.000720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.242959 (E_RNA)
where:
Base-Base interactions energy: -227.159
where: short stacking energy: -98.928
Base-Backbone interact. energy: 0.661
local terms energy: -117.745098
where:
bonds (distance) C4'-P energy: -29.329
bonds (distance) P-C4' energy: -17.705
flat angles C4'-P-C4' energy: -26.877
flat angles P-C4'-P energy: -17.736
tors. eta vs tors. theta energy: -26.098
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: 5, replica: 7
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -297.150829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.150829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.168208 (E_RNA)
where:
Base-Base interactions energy: -204.131
where: short stacking energy: -77.419
Base-Backbone interact. energy: -1.241
local terms energy: -96.795528
where:
bonds (distance) C4'-P energy: -22.040
bonds (distance) P-C4' energy: -13.452
flat angles C4'-P-C4' energy: -28.324
flat angles P-C4'-P energy: -13.989
tors. eta vs tors. theta energy: -18.991
Dist. restrs. and SS energy: 5.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -294.179770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.179770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.439277 (E_RNA)
where:
Base-Base interactions energy: -192.382
where: short stacking energy: -83.917
Base-Backbone interact. energy: 0.166
local terms energy: -102.223502
where:
bonds (distance) C4'-P energy: -18.519
bonds (distance) P-C4' energy: -23.017
flat angles C4'-P-C4' energy: -22.703
flat angles P-C4'-P energy: -16.320
tors. eta vs tors. theta energy: -21.665
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -290.752759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.752759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.707427 (E_RNA)
where:
Base-Base interactions energy: -187.050
where: short stacking energy: -86.094
Base-Backbone interact. energy: -0.482
local terms energy: -104.175169
where:
bonds (distance) C4'-P energy: -23.484
bonds (distance) P-C4' energy: -22.860
flat angles C4'-P-C4' energy: -16.840
flat angles P-C4'-P energy: -16.053
tors. eta vs tors. theta energy: -24.938
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -302.920226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.920226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.211346 (E_RNA)
where:
Base-Base interactions energy: -196.666
where: short stacking energy: -81.950
Base-Backbone interact. energy: 3.499
local terms energy: -110.044623
where:
bonds (distance) C4'-P energy: -27.210
bonds (distance) P-C4' energy: -25.399
flat angles C4'-P-C4' energy: -22.604
flat angles P-C4'-P energy: -16.378
tors. eta vs tors. theta energy: -18.454
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -458.809271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.809271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.022783 (E_RNA)
where:
Base-Base interactions energy: -327.083
where: short stacking energy: -137.858
Base-Backbone interact. energy: -0.456
local terms energy: -132.483928
where:
bonds (distance) C4'-P energy: -23.694
bonds (distance) P-C4' energy: -25.428
flat angles C4'-P-C4' energy: -28.287
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -38.270
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: 4
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -423.292628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.292628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.026671 (E_RNA)
where:
Base-Base interactions energy: -293.111
where: short stacking energy: -121.014
Base-Backbone interact. energy: 0.212
local terms energy: -132.128313
where:
bonds (distance) C4'-P energy: -25.017
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -27.361
flat angles P-C4'-P energy: -19.717
tors. eta vs tors. theta energy: -33.493
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -366.540134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.540134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.449260 (E_RNA)
where:
Base-Base interactions energy: -255.180
where: short stacking energy: -106.771
Base-Backbone interact. energy: -1.154
local terms energy: -111.114494
where:
bonds (distance) C4'-P energy: -19.278
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -26.295
flat angles P-C4'-P energy: -15.544
tors. eta vs tors. theta energy: -21.890
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -343.069887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.069887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.103219 (E_RNA)
where:
Base-Base interactions energy: -219.992
where: short stacking energy: -95.591
Base-Backbone interact. energy: -0.328
local terms energy: -124.782783
where:
bonds (distance) C4'-P energy: -24.874
bonds (distance) P-C4' energy: -24.749
flat angles C4'-P-C4' energy: -29.682
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -24.110
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -311.441458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.441458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.926348 (E_RNA)
where:
Base-Base interactions energy: -202.527
where: short stacking energy: -89.619
Base-Backbone interact. energy: 0.236
local terms energy: -110.635790
where:
bonds (distance) C4'-P energy: -25.790
bonds (distance) P-C4' energy: -25.785
flat angles C4'-P-C4' energy: -27.231
flat angles P-C4'-P energy: -9.507
tors. eta vs tors. theta energy: -22.323
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -286.367184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.367184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.256725 (E_RNA)
where:
Base-Base interactions energy: -201.638
where: short stacking energy: -81.293
Base-Backbone interact. energy: -1.052
local terms energy: -86.566939
where:
bonds (distance) C4'-P energy: -14.797
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -20.200
flat angles P-C4'-P energy: -12.209
tors. eta vs tors. theta energy: -12.964
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: 7, replica: 6
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -294.715083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.715083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.459150 (E_RNA)
where:
Base-Base interactions energy: -207.839
where: short stacking energy: -93.059
Base-Backbone interact. energy: 1.505
local terms energy: -90.125037
where:
bonds (distance) C4'-P energy: -22.530
bonds (distance) P-C4' energy: -13.817
flat angles C4'-P-C4' energy: -27.146
flat angles P-C4'-P energy: -8.657
tors. eta vs tors. theta energy: -17.975
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -267.715121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.715121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.474381 (E_RNA)
where:
Base-Base interactions energy: -171.624
where: short stacking energy: -75.240
Base-Backbone interact. energy: -0.364
local terms energy: -100.486703
where:
bonds (distance) C4'-P energy: -19.923
bonds (distance) P-C4' energy: -28.849
flat angles C4'-P-C4' energy: -23.377
flat angles P-C4'-P energy: -11.196
tors. eta vs tors. theta energy: -17.141
Dist. restrs. and SS energy: 4.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -453.308949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.308949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.259105 (E_RNA)
where:
Base-Base interactions energy: -320.789
where: short stacking energy: -131.426
Base-Backbone interact. energy: 0.626
local terms energy: -135.095410
where:
bonds (distance) C4'-P energy: -30.579
bonds (distance) P-C4' energy: -24.573
flat angles C4'-P-C4' energy: -27.207
flat angles P-C4'-P energy: -19.866
tors. eta vs tors. theta energy: -32.870
Dist. restrs. and SS energy: 1.950 (S_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: 183
Temperature: 0.964286
Total energy: -426.442427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.442427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.789942 (E_RNA)
where:
Base-Base interactions energy: -301.209
where: short stacking energy: -124.474
Base-Backbone interact. energy: -0.547
local terms energy: -127.034127
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -25.860
flat angles C4'-P-C4' energy: -30.590
flat angles P-C4'-P energy: -14.418
tors. eta vs tors. theta energy: -30.819
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: 3, replica: 2
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -402.228806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.228806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.468991 (E_RNA)
where:
Base-Base interactions energy: -281.939
where: short stacking energy: -104.583
Base-Backbone interact. energy: -2.973
local terms energy: -121.557358
where:
bonds (distance) C4'-P energy: -22.930
bonds (distance) P-C4' energy: -27.633
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -19.969
tors. eta vs tors. theta energy: -20.858
Dist. restrs. and SS energy: 4.240 (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: 3
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -350.053319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.053319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.400630 (E_RNA)
where:
Base-Base interactions energy: -231.760
where: short stacking energy: -108.443
Base-Backbone interact. energy: -0.843
local terms energy: -118.797478
where:
bonds (distance) C4'-P energy: -25.541
bonds (distance) P-C4' energy: -26.498
flat angles C4'-P-C4' energy: -24.356
flat angles P-C4'-P energy: -12.704
tors. eta vs tors. theta energy: -29.699
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -314.062758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.062758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.782504 (E_RNA)
where:
Base-Base interactions energy: -200.108
where: short stacking energy: -97.767
Base-Backbone interact. energy: -0.159
local terms energy: -114.515793
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -26.531
flat angles C4'-P-C4' energy: -27.729
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: -20.931
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: 6
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -307.661537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.661537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.869619 (E_RNA)
where:
Base-Base interactions energy: -206.529
where: short stacking energy: -89.892
Base-Backbone interact. energy: -0.668
local terms energy: -104.673325
where:
bonds (distance) C4'-P energy: -19.199
bonds (distance) P-C4' energy: -23.456
flat angles C4'-P-C4' energy: -24.220
flat angles P-C4'-P energy: -17.348
tors. eta vs tors. theta energy: -20.450
Dist. restrs. and SS energy: 4.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -268.372702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.372702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.206061 (E_RNA)
where:
Base-Base interactions energy: -168.164
where: short stacking energy: -71.657
Base-Backbone interact. energy: -1.075
local terms energy: -101.966815
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -20.808
flat angles C4'-P-C4' energy: -26.323
flat angles P-C4'-P energy: -15.586
tors. eta vs tors. theta energy: -12.712
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: 8, replica: 8
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -279.217557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.217557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.013292 (E_RNA)
where:
Base-Base interactions energy: -191.229
where: short stacking energy: -82.718
Base-Backbone interact. energy: -0.158
local terms energy: -90.626326
where:
bonds (distance) C4'-P energy: -16.431
bonds (distance) P-C4' energy: -22.709
flat angles C4'-P-C4' energy: -21.218
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -12.224
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: 1, replica: 1
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -470.391358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.391358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.300502 (E_RNA)
where:
Base-Base interactions energy: -326.503
where: short stacking energy: -141.240
Base-Backbone interact. energy: -1.028
local terms energy: -144.769815
where:
bonds (distance) C4'-P energy: -29.378
bonds (distance) P-C4' energy: -29.480
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -32.894
Dist. restrs. and SS energy: 1.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -435.200160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.200160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.366231 (E_RNA)
where:
Base-Base interactions energy: -307.026
where: short stacking energy: -128.526
Base-Backbone interact. energy: 0.532
local terms energy: -129.872154
where:
bonds (distance) C4'-P energy: -22.149
bonds (distance) P-C4' energy: -19.834
flat angles C4'-P-C4' energy: -30.402
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -34.873
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -401.082369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.082369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.828293 (E_RNA)
where:
Base-Base interactions energy: -276.705
where: short stacking energy: -103.789
Base-Backbone interact. energy: -0.443
local terms energy: -127.680233
where:
bonds (distance) C4'-P energy: -27.938
bonds (distance) P-C4' energy: -21.477
flat angles C4'-P-C4' energy: -28.318
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -29.210
Dist. restrs. and SS energy: 3.746 (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: 3
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -353.456767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.456767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.351886 (E_RNA)
where:
Base-Base interactions energy: -228.175
where: short stacking energy: -95.652
Base-Backbone interact. energy: -0.980
local terms energy: -125.196875
where:
bonds (distance) C4'-P energy: -23.774
bonds (distance) P-C4' energy: -29.683
flat angles C4'-P-C4' energy: -28.907
flat angles P-C4'-P energy: -20.450
tors. eta vs tors. theta energy: -22.383
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -325.293689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.293689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.970180 (E_RNA)
where:
Base-Base interactions energy: -208.998
where: short stacking energy: -86.771
Base-Backbone interact. energy: -0.225
local terms energy: -119.746942
where:
bonds (distance) C4'-P energy: -17.404
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -27.849
flat angles P-C4'-P energy: -21.688
tors. eta vs tors. theta energy: -27.409
Dist. restrs. and SS energy: 3.676 (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: 7
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -326.738056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.738056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.039955 (E_RNA)
where:
Base-Base interactions energy: -219.092
where: short stacking energy: -88.895
Base-Backbone interact. energy: 0.051
local terms energy: -108.998936
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -22.121
flat angles C4'-P-C4' energy: -22.508
flat angles P-C4'-P energy: -17.080
tors. eta vs tors. theta energy: -21.964
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: 7, replica: 8
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -277.390131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.390131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.486950 (E_RNA)
where:
Base-Base interactions energy: -189.336
where: short stacking energy: -78.146
Base-Backbone interact. energy: -0.583
local terms energy: -92.567942
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -23.677
flat angles C4'-P-C4' energy: -16.134
flat angles P-C4'-P energy: -9.727
tors. eta vs tors. theta energy: -15.639
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: 8, replica: 5
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -292.697100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.697100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.912094 (E_RNA)
where:
Base-Base interactions energy: -185.424
where: short stacking energy: -81.310
Base-Backbone interact. energy: 0.248
local terms energy: -111.736083
where:
bonds (distance) C4'-P energy: -22.693
bonds (distance) P-C4' energy: -26.122
flat angles C4'-P-C4' energy: -28.200
flat angles P-C4'-P energy: -19.111
tors. eta vs tors. theta energy: -15.610
Dist. restrs. and SS energy: 4.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -453.031009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.031009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.068455 (E_RNA)
where:
Base-Base interactions energy: -325.530
where: short stacking energy: -136.039
Base-Backbone interact. energy: -0.352
local terms energy: -129.186313
where:
bonds (distance) C4'-P energy: -23.576
bonds (distance) P-C4' energy: -24.510
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -15.963
tors. eta vs tors. theta energy: -34.037
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -437.917514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.917514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.563185 (E_RNA)
where:
Base-Base interactions energy: -299.424
where: short stacking energy: -127.788
Base-Backbone interact. energy: 0.082
local terms energy: -141.221498
where:
bonds (distance) C4'-P energy: -30.248
bonds (distance) P-C4' energy: -27.602
flat angles C4'-P-C4' energy: -28.994
flat angles P-C4'-P energy: -18.066
tors. eta vs tors. theta energy: -36.310
Dist. restrs. and SS energy: 2.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -385.462077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.462077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.490250 (E_RNA)
where:
Base-Base interactions energy: -263.989
where: short stacking energy: -101.129
Base-Backbone interact. energy: -0.449
local terms energy: -122.052791
where:
bonds (distance) C4'-P energy: -28.228
bonds (distance) P-C4' energy: -28.026
flat angles C4'-P-C4' energy: -27.154
flat angles P-C4'-P energy: -15.343
tors. eta vs tors. theta energy: -23.302
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -336.826337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.826337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.420184 (E_RNA)
where:
Base-Base interactions energy: -225.528
where: short stacking energy: -99.970
Base-Backbone interact. energy: -1.366
local terms energy: -111.526352
where:
bonds (distance) C4'-P energy: -23.758
bonds (distance) P-C4' energy: -24.540
flat angles C4'-P-C4' energy: -20.749
flat angles P-C4'-P energy: -20.341
tors. eta vs tors. theta energy: -22.138
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -329.306447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.306447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.679994 (E_RNA)
where:
Base-Base interactions energy: -226.920
where: short stacking energy: -92.569
Base-Backbone interact. energy: -0.268
local terms energy: -104.491846
where:
bonds (distance) C4'-P energy: -21.670
bonds (distance) P-C4' energy: -25.403
flat angles C4'-P-C4' energy: -22.891
flat angles P-C4'-P energy: -11.555
tors. eta vs tors. theta energy: -22.972
Dist. restrs. and SS energy: 2.374 (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: 8
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -309.796257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.796257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.320860 (E_RNA)
where:
Base-Base interactions energy: -214.900
where: short stacking energy: -93.109
Base-Backbone interact. energy: -1.250
local terms energy: -102.171227
where:
bonds (distance) C4'-P energy: -21.934
bonds (distance) P-C4' energy: -23.531
flat angles C4'-P-C4' energy: -19.987
flat angles P-C4'-P energy: -14.907
tors. eta vs tors. theta energy: -21.812
Dist. restrs. and SS energy: 8.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -286.623835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.623835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.389068 (E_RNA)
where:
Base-Base interactions energy: -200.901
where: short stacking energy: -92.658
Base-Backbone interact. energy: 5.421
local terms energy: -93.908728
where:
bonds (distance) C4'-P energy: -19.111
bonds (distance) P-C4' energy: -21.439
flat angles C4'-P-C4' energy: -24.853
flat angles P-C4'-P energy: -13.867
tors. eta vs tors. theta energy: -14.638
Dist. restrs. and SS energy: 2.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -269.922612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.922612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.438997 (E_RNA)
where:
Base-Base interactions energy: -188.106
where: short stacking energy: -79.674
Base-Backbone interact. energy: -0.401
local terms energy: -81.932282
where:
bonds (distance) C4'-P energy: -18.002
bonds (distance) P-C4' energy: -21.257
flat angles C4'-P-C4' energy: -21.301
flat angles P-C4'-P energy: -12.798
tors. eta vs tors. theta energy: -8.575
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -456.169269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.169269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.214815 (E_RNA)
where:
Base-Base interactions energy: -324.733
where: short stacking energy: -132.596
Base-Backbone interact. energy: -1.098
local terms energy: -132.383699
where:
bonds (distance) C4'-P energy: -22.489
bonds (distance) P-C4' energy: -28.382
flat angles C4'-P-C4' energy: -27.859
flat angles P-C4'-P energy: -17.443
tors. eta vs tors. theta energy: -36.210
Dist. restrs. and SS energy: 2.046 (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: 4
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -435.634967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.634967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.121047 (E_RNA)
where:
Base-Base interactions energy: -296.785
where: short stacking energy: -120.408
Base-Backbone interact. energy: -0.426
local terms energy: -140.910434
where:
bonds (distance) C4'-P energy: -28.027
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -26.924
flat angles P-C4'-P energy: -15.727
tors. eta vs tors. theta energy: -40.123
Dist. restrs. and SS energy: 2.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -379.905063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.905063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.635718 (E_RNA)
where:
Base-Base interactions energy: -265.250
where: short stacking energy: -109.770
Base-Backbone interact. energy: -0.222
local terms energy: -116.163778
where:
bonds (distance) C4'-P energy: -23.295
bonds (distance) P-C4' energy: -26.609
flat angles C4'-P-C4' energy: -27.118
flat angles P-C4'-P energy: -12.957
tors. eta vs tors. theta energy: -26.185
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: 4, replica: 3
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -322.249834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.249834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.129676 (E_RNA)
where:
Base-Base interactions energy: -213.514
where: short stacking energy: -88.707
Base-Backbone interact. energy: -1.636
local terms energy: -109.575528
where:
bonds (distance) C4'-P energy: -22.096
bonds (distance) P-C4' energy: -26.246
flat angles C4'-P-C4' energy: -27.320
flat angles P-C4'-P energy: -13.780
tors. eta vs tors. theta energy: -20.134
Dist. restrs. and SS energy: 1.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -303.768435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.768435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.668648 (E_RNA)
where:
Base-Base interactions energy: -207.153
where: short stacking energy: -89.912
Base-Backbone interact. energy: -0.596
local terms energy: -97.919416
where:
bonds (distance) C4'-P energy: -18.474
bonds (distance) P-C4' energy: -23.508
flat angles C4'-P-C4' energy: -26.611
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -16.893
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: 6, replica: 6
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -344.720252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.720252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.736607 (E_RNA)
where:
Base-Base interactions energy: -226.574
where: short stacking energy: -89.554
Base-Backbone interact. energy: -2.473
local terms energy: -116.689498
where:
bonds (distance) C4'-P energy: -21.616
bonds (distance) P-C4' energy: -29.129
flat angles C4'-P-C4' energy: -28.579
flat angles P-C4'-P energy: -18.373
tors. eta vs tors. theta energy: -18.992
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -266.438838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.438838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.078511 (E_RNA)
where:
Base-Base interactions energy: -180.414
where: short stacking energy: -77.392
Base-Backbone interact. energy: -0.520
local terms energy: -86.144039
where:
bonds (distance) C4'-P energy: -16.315
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -23.627
flat angles P-C4'-P energy: -9.959
tors. eta vs tors. theta energy: -12.157
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: 7
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -285.944786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.944786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.329966 (E_RNA)
where:
Base-Base interactions energy: -187.256
where: short stacking energy: -79.312
Base-Backbone interact. energy: -0.549
local terms energy: -98.524506
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -18.651
flat angles C4'-P-C4' energy: -25.739
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -13.718
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -454.255400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.255400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.050716 (E_RNA)
where:
Base-Base interactions energy: -321.251
where: short stacking energy: -130.101
Base-Backbone interact. energy: -0.425
local terms energy: -134.374828
where:
bonds (distance) C4'-P energy: -25.889
bonds (distance) P-C4' energy: -23.684
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -20.881
tors. eta vs tors. theta energy: -35.316
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -441.004738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.004738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.848242 (E_RNA)
where:
Base-Base interactions energy: -302.761
where: short stacking energy: -130.391
Base-Backbone interact. energy: 0.409
local terms energy: -142.496212
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -31.845
flat angles C4'-P-C4' energy: -27.387
flat angles P-C4'-P energy: -19.201
tors. eta vs tors. theta energy: -37.704
Dist. restrs. and SS energy: 3.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -375.158041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.158041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.229785 (E_RNA)
where:
Base-Base interactions energy: -264.753
where: short stacking energy: -99.621
Base-Backbone interact. energy: -0.792
local terms energy: -111.684843
where:
bonds (distance) C4'-P energy: -21.566
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -22.569
flat angles P-C4'-P energy: -16.555
tors. eta vs tors. theta energy: -23.114
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -327.285815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.285815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.806935 (E_RNA)
where:
Base-Base interactions energy: -217.027
where: short stacking energy: -101.581
Base-Backbone interact. energy: -0.703
local terms energy: -111.077040
where:
bonds (distance) C4'-P energy: -20.950
bonds (distance) P-C4' energy: -28.712
flat angles C4'-P-C4' energy: -22.086
flat angles P-C4'-P energy: -18.014
tors. eta vs tors. theta energy: -21.315
Dist. restrs. and SS energy: 1.521 (S_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: 187
Temperature: 1.157143
Total energy: -322.486313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.486313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.006491 (E_RNA)
where:
Base-Base interactions energy: -203.044
where: short stacking energy: -87.255
Base-Backbone interact. energy: -1.432
local terms energy: -119.530371
where:
bonds (distance) C4'-P energy: -19.520
bonds (distance) P-C4' energy: -25.295
flat angles C4'-P-C4' energy: -27.127
flat angles P-C4'-P energy: -22.968
tors. eta vs tors. theta energy: -24.620
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: 6, replica: 6
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -331.401420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.401420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.923705 (E_RNA)
where:
Base-Base interactions energy: -229.672
where: short stacking energy: -93.770
Base-Backbone interact. energy: -2.471
local terms energy: -101.779978
where:
bonds (distance) C4'-P energy: -19.585
bonds (distance) P-C4' energy: -20.681
flat angles C4'-P-C4' energy: -24.025
flat angles P-C4'-P energy: -18.210
tors. eta vs tors. theta energy: -19.280
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -272.056180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.056180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.050694 (E_RNA)
where:
Base-Base interactions energy: -171.497
where: short stacking energy: -68.100
Base-Backbone interact. energy: -0.022
local terms energy: -102.604345
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -23.693
flat angles C4'-P-C4' energy: -18.845
flat angles P-C4'-P energy: -16.893
tors. eta vs tors. theta energy: -17.773
Dist. restrs. and SS energy: 1.995 (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: 7
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -268.655066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.655066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.141847 (E_RNA)
where:
Base-Base interactions energy: -173.748
where: short stacking energy: -73.128
Base-Backbone interact. energy: -0.709
local terms energy: -98.796304
where:
bonds (distance) C4'-P energy: -19.776
bonds (distance) P-C4' energy: -29.068
flat angles C4'-P-C4' energy: -17.743
flat angles P-C4'-P energy: -15.329
tors. eta vs tors. theta energy: -16.881
Dist. restrs. and SS energy: 3.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -462.460372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.460372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.400298 (E_RNA)
where:
Base-Base interactions energy: -325.949
where: short stacking energy: -139.035
Base-Backbone interact. energy: -0.144
local terms energy: -138.307743
where:
bonds (distance) C4'-P energy: -28.765
bonds (distance) P-C4' energy: -24.069
flat angles C4'-P-C4' energy: -34.540
flat angles P-C4'-P energy: -17.440
tors. eta vs tors. theta energy: -33.492
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -440.177411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.177411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.993532 (E_RNA)
where:
Base-Base interactions energy: -312.433
where: short stacking energy: -133.218
Base-Backbone interact. energy: 0.501
local terms energy: -132.060876
where:
bonds (distance) C4'-P energy: -25.748
bonds (distance) P-C4' energy: -26.843
flat angles C4'-P-C4' energy: -26.536
flat angles P-C4'-P energy: -16.631
tors. eta vs tors. theta energy: -36.303
Dist. restrs. and SS energy: 3.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -332.736774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.736774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.952854 (E_RNA)
where:
Base-Base interactions energy: -211.792
where: short stacking energy: -94.873
Base-Backbone interact. energy: -1.103
local terms energy: -121.058118
where:
bonds (distance) C4'-P energy: -23.830
bonds (distance) P-C4' energy: -30.082
flat angles C4'-P-C4' energy: -28.938
flat angles P-C4'-P energy: -18.549
tors. eta vs tors. theta energy: -19.658
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: 188
Temperature: 1.092857
Total energy: -385.768927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.768927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.317085 (E_RNA)
where:
Base-Base interactions energy: -268.458
where: short stacking energy: -105.267
Base-Backbone interact. energy: -0.433
local terms energy: -118.426164
where:
bonds (distance) C4'-P energy: -24.812
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -24.979
flat angles P-C4'-P energy: -17.009
tors. eta vs tors. theta energy: -24.805
Dist. restrs. and SS energy: 1.548 (S_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: -331.534770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.534770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.879209 (E_RNA)
where:
Base-Base interactions energy: -222.065
where: short stacking energy: -97.719
Base-Backbone interact. energy: -0.519
local terms energy: -110.295401
where:
bonds (distance) C4'-P energy: -22.276
bonds (distance) P-C4' energy: -21.041
flat angles C4'-P-C4' energy: -29.904
flat angles P-C4'-P energy: -12.596
tors. eta vs tors. theta energy: -24.478
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: 6, replica: 6
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -308.297867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.297867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.793082 (E_RNA)
where:
Base-Base interactions energy: -207.757
where: short stacking energy: -89.894
Base-Backbone interact. energy: 1.085
local terms energy: -105.120554
where:
bonds (distance) C4'-P energy: -24.766
bonds (distance) P-C4' energy: -20.077
flat angles C4'-P-C4' energy: -27.743
flat angles P-C4'-P energy: -12.709
tors. eta vs tors. theta energy: -19.825
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: 7, replica: 7
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -293.554903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.554903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.785799 (E_RNA)
where:
Base-Base interactions energy: -211.296
where: short stacking energy: -88.305
Base-Backbone interact. energy: -1.371
local terms energy: -81.119084
where:
bonds (distance) C4'-P energy: -10.951
bonds (distance) P-C4' energy: -21.583
flat angles C4'-P-C4' energy: -19.576
flat angles P-C4'-P energy: -12.262
tors. eta vs tors. theta energy: -16.747
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -278.810921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.810921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.054562 (E_RNA)
where:
Base-Base interactions energy: -178.391
where: short stacking energy: -79.664
Base-Backbone interact. energy: -0.207
local terms energy: -102.456435
where:
bonds (distance) C4'-P energy: -16.014
bonds (distance) P-C4' energy: -24.699
flat angles C4'-P-C4' energy: -24.805
flat angles P-C4'-P energy: -18.529
tors. eta vs tors. theta energy: -18.409
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: 1, replica: 1
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -475.805028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.805028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.826782 (E_RNA)
where:
Base-Base interactions energy: -332.605
where: short stacking energy: -143.889
Base-Backbone interact. energy: -1.206
local terms energy: -144.015863
where:
bonds (distance) C4'-P energy: -31.136
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -32.259
flat angles P-C4'-P energy: -17.384
tors. eta vs tors. theta energy: -34.935
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -438.958661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.958661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.171532 (E_RNA)
where:
Base-Base interactions energy: -308.646
where: short stacking energy: -137.046
Base-Backbone interact. energy: 0.157
local terms energy: -132.682746
where:
bonds (distance) C4'-P energy: -23.062
bonds (distance) P-C4' energy: -25.377
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -19.339
tors. eta vs tors. theta energy: -35.572
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: 3, replica: 8
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -346.534635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.534635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.550512 (E_RNA)
where:
Base-Base interactions energy: -233.122
where: short stacking energy: -105.644
Base-Backbone interact. energy: 0.838
local terms energy: -116.266578
where:
bonds (distance) C4'-P energy: -29.971
bonds (distance) P-C4' energy: -20.227
flat angles C4'-P-C4' energy: -28.116
flat angles P-C4'-P energy: -18.095
tors. eta vs tors. theta energy: -19.857
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: 4, replica: 2
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -375.788927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.788927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.400095 (E_RNA)
where:
Base-Base interactions energy: -262.916
where: short stacking energy: -105.549
Base-Backbone interact. energy: -0.525
local terms energy: -116.958993
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -27.853
flat angles C4'-P-C4' energy: -22.259
flat angles P-C4'-P energy: -17.157
tors. eta vs tors. theta energy: -26.487
Dist. restrs. and SS energy: 4.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -312.897941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.897941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.967487 (E_RNA)
where:
Base-Base interactions energy: -204.166
where: short stacking energy: -89.628
Base-Backbone interact. energy: 0.359
local terms energy: -112.160681
where:
bonds (distance) C4'-P energy: -21.776
bonds (distance) P-C4' energy: -24.883
flat angles C4'-P-C4' energy: -27.108
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -17.841
Dist. restrs. and SS energy: 3.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -309.466154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.466154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.917978 (E_RNA)
where:
Base-Base interactions energy: -198.808
where: short stacking energy: -84.579
Base-Backbone interact. energy: -0.648
local terms energy: -110.462135
where:
bonds (distance) C4'-P energy: -18.873
bonds (distance) P-C4' energy: -28.841
flat angles C4'-P-C4' energy: -26.666
flat angles P-C4'-P energy: -15.894
tors. eta vs tors. theta energy: -20.188
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -276.530144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.530144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.973167 (E_RNA)
where:
Base-Base interactions energy: -192.725
where: short stacking energy: -79.365
Base-Backbone interact. energy: -0.006
local terms energy: -90.241490
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -23.938
flat angles C4'-P-C4' energy: -19.920
flat angles P-C4'-P energy: -7.363
tors. eta vs tors. theta energy: -13.937
Dist. restrs. and SS energy: 6.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -289.872715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.872715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.360018 (E_RNA)
where:
Base-Base interactions energy: -184.568
where: short stacking energy: -86.520
Base-Backbone interact. energy: 0.389
local terms energy: -107.181218
where:
bonds (distance) C4'-P energy: -22.609
bonds (distance) P-C4' energy: -25.739
flat angles C4'-P-C4' energy: -26.847
flat angles P-C4'-P energy: -14.918
tors. eta vs tors. theta energy: -17.068
Dist. restrs. and SS energy: 1.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -463.035142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.035142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.910241 (E_RNA)
where:
Base-Base interactions energy: -328.423
where: short stacking energy: -133.199
Base-Backbone interact. energy: 0.146
local terms energy: -136.633284
where:
bonds (distance) C4'-P energy: -26.737
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -27.467
flat angles P-C4'-P energy: -16.349
tors. eta vs tors. theta energy: -39.340
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: 2, replica: 4
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -447.311932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.311932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.634995 (E_RNA)
where:
Base-Base interactions energy: -315.643
where: short stacking energy: -135.163
Base-Backbone interact. energy: -0.121
local terms energy: -133.871531
where:
bonds (distance) C4'-P energy: -19.695
bonds (distance) P-C4' energy: -27.103
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -18.039
tors. eta vs tors. theta energy: -38.859
Dist. restrs. and SS energy: 2.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -391.030566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.030566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.659551 (E_RNA)
where:
Base-Base interactions energy: -258.186
where: short stacking energy: -115.145
Base-Backbone interact. energy: -0.652
local terms energy: -133.821312
where:
bonds (distance) C4'-P energy: -29.119
bonds (distance) P-C4' energy: -23.687
flat angles C4'-P-C4' energy: -29.524
flat angles P-C4'-P energy: -20.843
tors. eta vs tors. theta energy: -30.648
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: 4, replica: 8
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -344.919333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.919333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.941978 (E_RNA)
where:
Base-Base interactions energy: -231.082
where: short stacking energy: -104.148
Base-Backbone interact. energy: -0.220
local terms energy: -115.639961
where:
bonds (distance) C4'-P energy: -24.960
bonds (distance) P-C4' energy: -23.635
flat angles C4'-P-C4' energy: -23.846
flat angles P-C4'-P energy: -20.161
tors. eta vs tors. theta energy: -23.038
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -312.239203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.239203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.524066 (E_RNA)
where:
Base-Base interactions energy: -216.082
where: short stacking energy: -95.884
Base-Backbone interact. energy: -0.189
local terms energy: -98.252982
where:
bonds (distance) C4'-P energy: -23.014
bonds (distance) P-C4' energy: -22.036
flat angles C4'-P-C4' energy: -20.601
flat angles P-C4'-P energy: -10.758
tors. eta vs tors. theta energy: -21.844
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -301.426492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.426492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.405328 (E_RNA)
where:
Base-Base interactions energy: -197.657
where: short stacking energy: -81.135
Base-Backbone interact. energy: -1.099
local terms energy: -104.649060
where:
bonds (distance) C4'-P energy: -19.499
bonds (distance) P-C4' energy: -29.478
flat angles C4'-P-C4' energy: -23.273
flat angles P-C4'-P energy: -12.369
tors. eta vs tors. theta energy: -20.031
Dist. restrs. and SS energy: 1.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -286.566101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.566101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.143933 (E_RNA)
where:
Base-Base interactions energy: -196.477
where: short stacking energy: -80.635
Base-Backbone interact. energy: -1.081
local terms energy: -92.586276
where:
bonds (distance) C4'-P energy: -17.051
bonds (distance) P-C4' energy: -23.502
flat angles C4'-P-C4' energy: -18.414
flat angles P-C4'-P energy: -16.316
tors. eta vs tors. theta energy: -17.303
Dist. restrs. and SS energy: 3.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -277.049587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.049587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.609424 (E_RNA)
where:
Base-Base interactions energy: -188.839
where: short stacking energy: -80.259
Base-Backbone interact. energy: -1.395
local terms energy: -88.375444
where:
bonds (distance) C4'-P energy: -20.748
bonds (distance) P-C4' energy: -18.904
flat angles C4'-P-C4' energy: -20.268
flat angles P-C4'-P energy: -12.499
tors. eta vs tors. theta energy: -15.957
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -473.580009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.580009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.223747 (E_RNA)
where:
Base-Base interactions energy: -325.453
where: short stacking energy: -137.850
Base-Backbone interact. energy: -0.898
local terms energy: -148.872280
where:
bonds (distance) C4'-P energy: -29.155
bonds (distance) P-C4' energy: -31.483
flat angles C4'-P-C4' energy: -27.904
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -39.307
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: 4
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -467.609120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.609120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.460380 (E_RNA)
where:
Base-Base interactions energy: -316.388
where: short stacking energy: -131.415
Base-Backbone interact. energy: -2.262
local terms energy: -151.810301
where:
bonds (distance) C4'-P energy: -27.557
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -22.960
tors. eta vs tors. theta energy: -37.616
Dist. restrs. and SS energy: 2.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -396.184285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.184285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.831960 (E_RNA)
where:
Base-Base interactions energy: -276.941
where: short stacking energy: -112.206
Base-Backbone interact. energy: -1.061
local terms energy: -119.830652
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -19.795
flat angles C4'-P-C4' energy: -24.202
flat angles P-C4'-P energy: -18.423
tors. eta vs tors. theta energy: -31.507
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -327.530243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.530243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.116088 (E_RNA)
where:
Base-Base interactions energy: -205.693
where: short stacking energy: -88.736
Base-Backbone interact. energy: -2.438
local terms energy: -119.984705
where:
bonds (distance) C4'-P energy: -22.572
bonds (distance) P-C4' energy: -30.460
flat angles C4'-P-C4' energy: -27.924
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -20.969
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: 5, replica: 7
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -309.875496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.875496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.512460 (E_RNA)
where:
Base-Base interactions energy: -205.868
where: short stacking energy: -94.218
Base-Backbone interact. energy: -0.182
local terms energy: -110.462975
where:
bonds (distance) C4'-P energy: -25.114
bonds (distance) P-C4' energy: -25.779
flat angles C4'-P-C4' energy: -26.514
flat angles P-C4'-P energy: -16.961
tors. eta vs tors. theta energy: -16.096
Dist. restrs. and SS energy: 6.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -298.838467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.838467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.733417 (E_RNA)
where:
Base-Base interactions energy: -197.283
where: short stacking energy: -78.469
Base-Backbone interact. energy: 1.302
local terms energy: -105.752356
where:
bonds (distance) C4'-P energy: -29.290
bonds (distance) P-C4' energy: -27.859
flat angles C4'-P-C4' energy: -15.236
flat angles P-C4'-P energy: -16.972
tors. eta vs tors. theta energy: -16.395
Dist. restrs. and SS energy: 2.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -301.337854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.337854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.698078 (E_RNA)
where:
Base-Base interactions energy: -188.110
where: short stacking energy: -87.099
Base-Backbone interact. energy: -0.013
local terms energy: -113.574446
where:
bonds (distance) C4'-P energy: -26.298
bonds (distance) P-C4' energy: -20.358
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -14.246
tors. eta vs tors. theta energy: -19.689
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -283.590612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.590612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.271193 (E_RNA)
where:
Base-Base interactions energy: -183.863
where: short stacking energy: -81.643
Base-Backbone interact. energy: -0.664
local terms energy: -102.744482
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -21.731
flat angles C4'-P-C4' energy: -17.142
flat angles P-C4'-P energy: -20.807
tors. eta vs tors. theta energy: -15.362
Dist. restrs. and SS energy: 3.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -465.834590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.834590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.822968 (E_RNA)
where:
Base-Base interactions energy: -329.359
where: short stacking energy: -132.319
Base-Backbone interact. energy: -0.823
local terms energy: -137.641782
where:
bonds (distance) C4'-P energy: -29.356
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -27.954
flat angles P-C4'-P energy: -17.394
tors. eta vs tors. theta energy: -36.836
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -466.873686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.873686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.757883 (E_RNA)
where:
Base-Base interactions energy: -316.874
where: short stacking energy: -139.765
Base-Backbone interact. energy: -2.186
local terms energy: -150.698237
where:
bonds (distance) C4'-P energy: -30.291
bonds (distance) P-C4' energy: -28.955
flat angles C4'-P-C4' energy: -33.990
flat angles P-C4'-P energy: -19.479
tors. eta vs tors. theta energy: -37.984
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: 3, replica: 2
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -398.718359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.918041 (E_RNA)
where:
Base-Base interactions energy: -265.838
where: short stacking energy: -107.371
Base-Backbone interact. energy: -0.528
local terms energy: -133.551414
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -29.747
flat angles P-C4'-P energy: -23.259
tors. eta vs tors. theta energy: -24.092
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -331.364487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.364487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.549687 (E_RNA)
where:
Base-Base interactions energy: -222.412
where: short stacking energy: -102.902
Base-Backbone interact. energy: -0.661
local terms energy: -108.476041
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -23.357
flat angles C4'-P-C4' energy: -27.952
flat angles P-C4'-P energy: -15.950
tors. eta vs tors. theta energy: -23.524
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: 3
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -334.132813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.132813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.975071 (E_RNA)
where:
Base-Base interactions energy: -228.517
where: short stacking energy: -97.714
Base-Backbone interact. energy: 0.690
local terms energy: -108.148282
where:
bonds (distance) C4'-P energy: -24.878
bonds (distance) P-C4' energy: -27.254
flat angles C4'-P-C4' energy: -20.483
flat angles P-C4'-P energy: -15.814
tors. eta vs tors. theta energy: -19.720
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: 192
Temperature: 1.221429
Total energy: -301.587191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.587191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.166305 (E_RNA)
where:
Base-Base interactions energy: -203.591
where: short stacking energy: -93.153
Base-Backbone interact. energy: -0.682
local terms energy: -102.892899
where:
bonds (distance) C4'-P energy: -29.329
bonds (distance) P-C4' energy: -19.378
flat angles C4'-P-C4' energy: -27.762
flat angles P-C4'-P energy: -11.853
tors. eta vs tors. theta energy: -14.571
Dist. restrs. and SS energy: 5.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -293.750249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.750249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.677378 (E_RNA)
where:
Base-Base interactions energy: -190.233
where: short stacking energy: -83.645
Base-Backbone interact. energy: -0.252
local terms energy: -104.192676
where:
bonds (distance) C4'-P energy: -25.408
bonds (distance) P-C4' energy: -23.738
flat angles C4'-P-C4' energy: -27.285
flat angles P-C4'-P energy: -9.464
tors. eta vs tors. theta energy: -18.297
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -266.631856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.631856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.579836 (E_RNA)
where:
Base-Base interactions energy: -168.864
where: short stacking energy: -74.254
Base-Backbone interact. energy: -0.442
local terms energy: -100.273808
where:
bonds (distance) C4'-P energy: -20.572
bonds (distance) P-C4' energy: -20.575
flat angles C4'-P-C4' energy: -29.978
flat angles P-C4'-P energy: -16.557
tors. eta vs tors. theta energy: -12.592
Dist. restrs. and SS energy: 2.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -473.236607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.236607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.159176 (E_RNA)
where:
Base-Base interactions energy: -331.770
where: short stacking energy: -131.108
Base-Backbone interact. energy: -1.683
local terms energy: -141.706706
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -28.516
flat angles C4'-P-C4' energy: -27.853
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -34.543
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -455.230808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.230808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.296797 (E_RNA)
where:
Base-Base interactions energy: -307.659
where: short stacking energy: -127.905
Base-Backbone interact. energy: -2.675
local terms energy: -147.962834
where:
bonds (distance) C4'-P energy: -26.766
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -32.280
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -36.587
Dist. restrs. and SS energy: 3.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -379.835251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.835251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.210328 (E_RNA)
where:
Base-Base interactions energy: -255.112
where: short stacking energy: -104.448
Base-Backbone interact. energy: -1.527
local terms energy: -124.571104
where:
bonds (distance) C4'-P energy: -30.131
bonds (distance) P-C4' energy: -24.745
flat angles C4'-P-C4' energy: -23.148
flat angles P-C4'-P energy: -19.915
tors. eta vs tors. theta energy: -26.631
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: 4, replica: 8
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -333.048192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.048192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.422522 (E_RNA)
where:
Base-Base interactions energy: -222.250
where: short stacking energy: -97.867
Base-Backbone interact. energy: -0.289
local terms energy: -111.883917
where:
bonds (distance) C4'-P energy: -23.596
bonds (distance) P-C4' energy: -21.497
flat angles C4'-P-C4' energy: -28.191
flat angles P-C4'-P energy: -18.723
tors. eta vs tors. theta energy: -19.878
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: 5, replica: 3
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -318.584504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.584504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.718138 (E_RNA)
where:
Base-Base interactions energy: -202.465
where: short stacking energy: -77.348
Base-Backbone interact. energy: -1.039
local terms energy: -118.214508
where:
bonds (distance) C4'-P energy: -26.506
bonds (distance) P-C4' energy: -31.532
flat angles C4'-P-C4' energy: -22.069
flat angles P-C4'-P energy: -20.689
tors. eta vs tors. theta energy: -17.418
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: 6, replica: 5
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -291.106129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.106129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.469588 (E_RNA)
where:
Base-Base interactions energy: -195.670
where: short stacking energy: -87.203
Base-Backbone interact. energy: -0.705
local terms energy: -97.095189
where:
bonds (distance) C4'-P energy: -18.511
bonds (distance) P-C4' energy: -22.823
flat angles C4'-P-C4' energy: -19.776
flat angles P-C4'-P energy: -13.481
tors. eta vs tors. theta energy: -22.505
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: 7, replica: 7
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -290.160494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.160494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.197805 (E_RNA)
where:
Base-Base interactions energy: -196.784
where: short stacking energy: -77.859
Base-Backbone interact. energy: -1.167
local terms energy: -93.246436
where:
bonds (distance) C4'-P energy: -15.864
bonds (distance) P-C4' energy: -26.371
flat angles C4'-P-C4' energy: -27.759
flat angles P-C4'-P energy: -14.070
tors. eta vs tors. theta energy: -9.183
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -247.951020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.951020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.027865 (E_RNA)
where:
Base-Base interactions energy: -166.754
where: short stacking energy: -65.173
Base-Backbone interact. energy: -0.942
local terms energy: -81.331077
where:
bonds (distance) C4'-P energy: -20.538
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -12.464
flat angles P-C4'-P energy: -10.227
tors. eta vs tors. theta energy: -7.935
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -469.137752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.137752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.361537 (E_RNA)
where:
Base-Base interactions energy: -329.972
where: short stacking energy: -135.336
Base-Backbone interact. energy: -0.333
local terms energy: -141.056240
where:
bonds (distance) C4'-P energy: -24.502
bonds (distance) P-C4' energy: -31.036
flat angles C4'-P-C4' energy: -33.168
flat angles P-C4'-P energy: -17.886
tors. eta vs tors. theta energy: -34.464
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: 2, replica: 4
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -433.729619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.729619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.319863 (E_RNA)
where:
Base-Base interactions energy: -289.277
where: short stacking energy: -128.649
Base-Backbone interact. energy: -1.774
local terms energy: -146.268771
where:
bonds (distance) C4'-P energy: -28.638
bonds (distance) P-C4' energy: -27.248
flat angles C4'-P-C4' energy: -28.671
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -40.728
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: 3, replica: 2
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -396.094694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.094694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.551645 (E_RNA)
where:
Base-Base interactions energy: -280.745
where: short stacking energy: -113.877
Base-Backbone interact. energy: -0.686
local terms energy: -116.120005
where:
bonds (distance) C4'-P energy: -24.891
bonds (distance) P-C4' energy: -24.250
flat angles C4'-P-C4' energy: -23.921
flat angles P-C4'-P energy: -16.245
tors. eta vs tors. theta energy: -26.813
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -338.940823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.940823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.935404 (E_RNA)
where:
Base-Base interactions energy: -230.713
where: short stacking energy: -112.887
Base-Backbone interact. energy: 1.947
local terms energy: -114.169856
where:
bonds (distance) C4'-P energy: -19.244
bonds (distance) P-C4' energy: -27.194
flat angles C4'-P-C4' energy: -25.528
flat angles P-C4'-P energy: -15.226
tors. eta vs tors. theta energy: -26.978
Dist. restrs. and SS energy: 3.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -350.898175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.898175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.209152 (E_RNA)
where:
Base-Base interactions energy: -234.560
where: short stacking energy: -102.707
Base-Backbone interact. energy: -3.253
local terms energy: -113.395502
where:
bonds (distance) C4'-P energy: -14.710
bonds (distance) P-C4' energy: -29.362
flat angles C4'-P-C4' energy: -28.398
flat angles P-C4'-P energy: -17.684
tors. eta vs tors. theta energy: -23.241
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -298.107371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.107371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.281128 (E_RNA)
where:
Base-Base interactions energy: -202.359
where: short stacking energy: -92.994
Base-Backbone interact. energy: -0.592
local terms energy: -103.329743
where:
bonds (distance) C4'-P energy: -20.927
bonds (distance) P-C4' energy: -25.066
flat angles C4'-P-C4' energy: -22.181
flat angles P-C4'-P energy: -11.002
tors. eta vs tors. theta energy: -24.154
Dist. restrs. and SS energy: 8.174 (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: 6
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -272.613894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.613894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.347478 (E_RNA)
where:
Base-Base interactions energy: -175.275
where: short stacking energy: -69.982
Base-Backbone interact. energy: 1.719
local terms energy: -101.791171
where:
bonds (distance) C4'-P energy: -27.160
bonds (distance) P-C4' energy: -28.871
flat angles C4'-P-C4' energy: -22.284
flat angles P-C4'-P energy: -13.146
tors. eta vs tors. theta energy: -10.330
Dist. restrs. and SS energy: 2.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -282.673856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.673856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.996891 (E_RNA)
where:
Base-Base interactions energy: -184.797
where: short stacking energy: -71.690
Base-Backbone interact. energy: -0.273
local terms energy: -102.713865
where:
bonds (distance) C4'-P energy: -22.091
bonds (distance) P-C4' energy: -28.938
flat angles C4'-P-C4' energy: -26.129
flat angles P-C4'-P energy: -16.281
tors. eta vs tors. theta energy: -9.275
Dist. restrs. and SS energy: 3.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -470.305939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.305939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.790119 (E_RNA)
where:
Base-Base interactions energy: -337.466
where: short stacking energy: -128.630
Base-Backbone interact. energy: 2.174
local terms energy: -137.497889
where:
bonds (distance) C4'-P energy: -26.684
bonds (distance) P-C4' energy: -27.614
flat angles C4'-P-C4' energy: -26.250
flat angles P-C4'-P energy: -19.924
tors. eta vs tors. theta energy: -37.026
Dist. restrs. and SS energy: 2.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 195
Temperature: 0.964286
Total energy: -437.234547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.234547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.547426 (E_RNA)
where:
Base-Base interactions energy: -300.645
where: short stacking energy: -132.909
Base-Backbone interact. energy: -0.907
local terms energy: -139.995844
where:
bonds (distance) C4'-P energy: -26.974
bonds (distance) P-C4' energy: -26.149
flat angles C4'-P-C4' energy: -22.152
flat angles P-C4'-P energy: -22.733
tors. eta vs tors. theta energy: -41.988
Dist. restrs. and SS energy: 4.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -388.179942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.179942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.442872 (E_RNA)
where:
Base-Base interactions energy: -272.604
where: short stacking energy: -117.069
Base-Backbone interact. energy: -1.385
local terms energy: -115.454547
where:
bonds (distance) C4'-P energy: -22.128
bonds (distance) P-C4' energy: -25.659
flat angles C4'-P-C4' energy: -24.597
flat angles P-C4'-P energy: -14.689
tors. eta vs tors. theta energy: -28.381
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: 4, replica: 3
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -348.494022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.494022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.608799 (E_RNA)
where:
Base-Base interactions energy: -232.699
where: short stacking energy: -105.484
Base-Backbone interact. energy: -0.437
local terms energy: -115.472862
where:
bonds (distance) C4'-P energy: -21.602
bonds (distance) P-C4' energy: -25.234
flat angles C4'-P-C4' energy: -27.180
flat angles P-C4'-P energy: -13.672
tors. eta vs tors. theta energy: -27.784
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -326.431790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.431790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.511703 (E_RNA)
where:
Base-Base interactions energy: -217.320
where: short stacking energy: -95.819
Base-Backbone interact. energy: -0.281
local terms energy: -109.910580
where:
bonds (distance) C4'-P energy: -25.433
bonds (distance) P-C4' energy: -23.433
flat angles C4'-P-C4' energy: -24.560
flat angles P-C4'-P energy: -14.914
tors. eta vs tors. theta energy: -21.569
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: 5
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -335.194095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.194095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.277017 (E_RNA)
where:
Base-Base interactions energy: -227.137
where: short stacking energy: -112.312
Base-Backbone interact. energy: -1.015
local terms energy: -113.124243
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -18.883
flat angles C4'-P-C4' energy: -26.194
flat angles P-C4'-P energy: -12.351
tors. eta vs tors. theta energy: -29.175
Dist. restrs. and SS energy: 6.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -282.465203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.465203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.698277 (E_RNA)
where:
Base-Base interactions energy: -194.495
where: short stacking energy: -81.627
Base-Backbone interact. energy: -1.127
local terms energy: -89.075717
where:
bonds (distance) C4'-P energy: -18.021
bonds (distance) P-C4' energy: -25.646
flat angles C4'-P-C4' energy: -18.465
flat angles P-C4'-P energy: -15.403
tors. eta vs tors. theta energy: -11.540
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -271.928705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.928705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.285738 (E_RNA)
where:
Base-Base interactions energy: -180.925
where: short stacking energy: -82.113
Base-Backbone interact. energy: -0.539
local terms energy: -93.895499
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -14.543
flat angles C4'-P-C4' energy: -27.520
flat angles P-C4'-P energy: -11.105
tors. eta vs tors. theta energy: -15.462
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -467.516877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.516877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.240613 (E_RNA)
where:
Base-Base interactions energy: -335.434
where: short stacking energy: -136.713
Base-Backbone interact. energy: -0.134
local terms energy: -133.672517
where:
bonds (distance) C4'-P energy: -27.138
bonds (distance) P-C4' energy: -31.130
flat angles C4'-P-C4' energy: -27.635
flat angles P-C4'-P energy: -13.690
tors. eta vs tors. theta energy: -34.079
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -432.249129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.249129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.440145 (E_RNA)
where:
Base-Base interactions energy: -290.281
where: short stacking energy: -124.958
Base-Backbone interact. energy: -1.219
local terms energy: -141.940077
where:
bonds (distance) C4'-P energy: -29.263
bonds (distance) P-C4' energy: -27.909
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -19.177
tors. eta vs tors. theta energy: -35.846
Dist. restrs. and SS energy: 1.191 (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: 2
=====================================
Write number: 196
Temperature: 1.028571
Total energy: -389.314802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.314802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.860638 (E_RNA)
where:
Base-Base interactions energy: -274.646
where: short stacking energy: -105.364
Base-Backbone interact. energy: -1.574
local terms energy: -114.640294
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -23.191
flat angles C4'-P-C4' energy: -25.593
flat angles P-C4'-P energy: -15.767
tors. eta vs tors. theta energy: -26.707
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: 196
Temperature: 1.092857
Total energy: -350.758305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.758305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.478346 (E_RNA)
where:
Base-Base interactions energy: -232.376
where: short stacking energy: -108.477
Base-Backbone interact. energy: -1.034
local terms energy: -121.067894
where:
bonds (distance) C4'-P energy: -25.640
bonds (distance) P-C4' energy: -18.268
flat angles C4'-P-C4' energy: -27.183
flat angles P-C4'-P energy: -16.000
tors. eta vs tors. theta energy: -33.977
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: 5, replica: 5
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -325.050164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.050164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.425069 (E_RNA)
where:
Base-Base interactions energy: -216.860
where: short stacking energy: -99.979
Base-Backbone interact. energy: 0.593
local terms energy: -111.157401
where:
bonds (distance) C4'-P energy: -25.453
bonds (distance) P-C4' energy: -23.148
flat angles C4'-P-C4' energy: -24.727
flat angles P-C4'-P energy: -12.490
tors. eta vs tors. theta energy: -25.339
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: 6, replica: 8
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -285.887061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.887061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.851690 (E_RNA)
where:
Base-Base interactions energy: -189.450
where: short stacking energy: -76.504
Base-Backbone interact. energy: -0.165
local terms energy: -98.236218
where:
bonds (distance) C4'-P energy: -30.826
bonds (distance) P-C4' energy: -23.431
flat angles C4'-P-C4' energy: -14.368
flat angles P-C4'-P energy: -11.962
tors. eta vs tors. theta energy: -17.649
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: 7
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -271.126100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.126100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.529896 (E_RNA)
where:
Base-Base interactions energy: -184.643
where: short stacking energy: -84.649
Base-Backbone interact. energy: 0.165
local terms energy: -89.135018
where:
bonds (distance) C4'-P energy: -14.994
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -20.661
flat angles P-C4'-P energy: -17.502
tors. eta vs tors. theta energy: -16.222
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -263.924877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.924877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.179895 (E_RNA)
where:
Base-Base interactions energy: -178.559
where: short stacking energy: -78.471
Base-Backbone interact. energy: 0.326
local terms energy: -88.564374
where:
bonds (distance) C4'-P energy: -19.624
bonds (distance) P-C4' energy: -20.968
flat angles C4'-P-C4' energy: -22.901
flat angles P-C4'-P energy: -11.357
tors. eta vs tors. theta energy: -13.714
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -482.258516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.258516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.548667 (E_RNA)
where:
Base-Base interactions energy: -341.897
where: short stacking energy: -135.575
Base-Backbone interact. energy: -0.332
local terms energy: -142.319336
where:
bonds (distance) C4'-P energy: -28.425
bonds (distance) P-C4' energy: -29.084
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -16.626
tors. eta vs tors. theta energy: -36.428
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -444.629969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.629969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.217661 (E_RNA)
where:
Base-Base interactions energy: -304.348
where: short stacking energy: -125.585
Base-Backbone interact. energy: -1.798
local terms energy: -142.071761
where:
bonds (distance) C4'-P energy: -32.834
bonds (distance) P-C4' energy: -23.250
flat angles C4'-P-C4' energy: -24.695
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -38.623
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: 3, replica: 2
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -378.626188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.626188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.177522 (E_RNA)
where:
Base-Base interactions energy: -258.923
where: short stacking energy: -118.015
Base-Backbone interact. energy: 1.706
local terms energy: -122.960649
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -19.447
flat angles C4'-P-C4' energy: -26.466
flat angles P-C4'-P energy: -21.439
tors. eta vs tors. theta energy: -32.313
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: 197
Temperature: 1.092857
Total energy: -364.113690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.113690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.997446 (E_RNA)
where:
Base-Base interactions energy: -235.839
where: short stacking energy: -106.857
Base-Backbone interact. energy: -0.124
local terms energy: -130.034259
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -29.328
flat angles C4'-P-C4' energy: -26.880
flat angles P-C4'-P energy: -14.738
tors. eta vs tors. theta energy: -33.515
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: 5, replica: 5
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -299.003206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.003206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.606772 (E_RNA)
where:
Base-Base interactions energy: -193.977
where: short stacking energy: -90.227
Base-Backbone interact. energy: -0.079
local terms energy: -110.162607
where:
bonds (distance) C4'-P energy: -30.562
bonds (distance) P-C4' energy: -23.331
flat angles C4'-P-C4' energy: -26.634
flat angles P-C4'-P energy: -8.834
tors. eta vs tors. theta energy: -20.803
Dist. restrs. and SS energy: 4.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -293.561375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.561375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.292280 (E_RNA)
where:
Base-Base interactions energy: -201.491
where: short stacking energy: -95.312
Base-Backbone interact. energy: -0.459
local terms energy: -98.509078
where:
bonds (distance) C4'-P energy: -19.239
bonds (distance) P-C4' energy: -26.028
flat angles C4'-P-C4' energy: -20.367
flat angles P-C4'-P energy: -18.535
tors. eta vs tors. theta energy: -14.339
Dist. restrs. and SS energy: 4.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -264.552902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.552902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.160997 (E_RNA)
where:
Base-Base interactions energy: -166.626
where: short stacking energy: -70.154
Base-Backbone interact. energy: 0.174
local terms energy: -101.708146
where:
bonds (distance) C4'-P energy: -25.737
bonds (distance) P-C4' energy: -27.318
flat angles C4'-P-C4' energy: -20.021
flat angles P-C4'-P energy: -15.539
tors. eta vs tors. theta energy: -13.094
Dist. restrs. and SS energy: 3.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -281.485970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.485970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.391735 (E_RNA)
where:
Base-Base interactions energy: -187.603
where: short stacking energy: -80.870
Base-Backbone interact. energy: -0.799
local terms energy: -94.989504
where:
bonds (distance) C4'-P energy: -18.337
bonds (distance) P-C4' energy: -22.551
flat angles C4'-P-C4' energy: -24.987
flat angles P-C4'-P energy: -18.019
tors. eta vs tors. theta energy: -11.095
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: 1, replica: 1
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -458.963865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.963865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.126868 (E_RNA)
where:
Base-Base interactions energy: -334.292
where: short stacking energy: -138.386
Base-Backbone interact. energy: -0.432
local terms energy: -126.402483
where:
bonds (distance) C4'-P energy: -20.849
bonds (distance) P-C4' energy: -24.984
flat angles C4'-P-C4' energy: -26.251
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -35.359
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: 2, replica: 4
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -422.214456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.214456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.950004 (E_RNA)
where:
Base-Base interactions energy: -291.002
where: short stacking energy: -117.726
Base-Backbone interact. energy: 0.445
local terms energy: -133.393437
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -31.142
flat angles P-C4'-P energy: -14.502
tors. eta vs tors. theta energy: -37.894
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -379.114942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.114942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.416558 (E_RNA)
where:
Base-Base interactions energy: -244.391
where: short stacking energy: -105.755
Base-Backbone interact. energy: -0.364
local terms energy: -135.661443
where:
bonds (distance) C4'-P energy: -23.043
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -21.339
tors. eta vs tors. theta energy: -32.281
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: 2
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -385.617133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.617133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.273822 (E_RNA)
where:
Base-Base interactions energy: -258.537
where: short stacking energy: -108.504
Base-Backbone interact. energy: -1.862
local terms energy: -126.874524
where:
bonds (distance) C4'-P energy: -26.973
bonds (distance) P-C4' energy: -26.201
flat angles C4'-P-C4' energy: -24.913
flat angles P-C4'-P energy: -22.238
tors. eta vs tors. theta energy: -26.550
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -294.649181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.649181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.960138 (E_RNA)
where:
Base-Base interactions energy: -194.079
where: short stacking energy: -79.905
Base-Backbone interact. energy: -1.097
local terms energy: -100.216816
where:
bonds (distance) C4'-P energy: -20.596
bonds (distance) P-C4' energy: -23.776
flat angles C4'-P-C4' energy: -21.710
flat angles P-C4'-P energy: -14.954
tors. eta vs tors. theta energy: -19.181
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -282.185322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.185322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.880340 (E_RNA)
where:
Base-Base interactions energy: -191.909
where: short stacking energy: -76.545
Base-Backbone interact. energy: -0.108
local terms energy: -90.863769
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -26.212
flat angles C4'-P-C4' energy: -22.029
flat angles P-C4'-P energy: -13.118
tors. eta vs tors. theta energy: -12.939
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -326.187985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.187985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.461526 (E_RNA)
where:
Base-Base interactions energy: -209.283
where: short stacking energy: -95.899
Base-Backbone interact. energy: -0.270
local terms energy: -117.908795
where:
bonds (distance) C4'-P energy: -22.876
bonds (distance) P-C4' energy: -30.323
flat angles C4'-P-C4' energy: -24.731
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -20.939
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -268.833056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.833056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.643228 (E_RNA)
where:
Base-Base interactions energy: -181.572
where: short stacking energy: -76.996
Base-Backbone interact. energy: -0.255
local terms energy: -89.816076
where:
bonds (distance) C4'-P energy: -12.813
bonds (distance) P-C4' energy: -12.953
flat angles C4'-P-C4' energy: -27.276
flat angles P-C4'-P energy: -13.944
tors. eta vs tors. theta energy: -22.830
Dist. restrs. and SS energy: 2.810 (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: 1
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -467.400130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.400130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.066904 (E_RNA)
where:
Base-Base interactions energy: -340.006
where: short stacking energy: -139.980
Base-Backbone interact. energy: -0.191
local terms energy: -128.870691
where:
bonds (distance) C4'-P energy: -21.895
bonds (distance) P-C4' energy: -26.149
flat angles C4'-P-C4' energy: -27.799
flat angles P-C4'-P energy: -16.210
tors. eta vs tors. theta energy: -36.817
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: 4
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -438.957821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.957821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.001446 (E_RNA)
where:
Base-Base interactions energy: -303.201
where: short stacking energy: -124.205
Base-Backbone interact. energy: -0.112
local terms energy: -141.021423
where:
bonds (distance) C4'-P energy: -28.017
bonds (distance) P-C4' energy: -29.806
flat angles C4'-P-C4' energy: -25.476
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -36.082
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.333 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -364.976048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.976048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.659229 (E_RNA)
where:
Base-Base interactions energy: -248.447
where: short stacking energy: -100.345
Base-Backbone interact. energy: -0.259
local terms energy: -116.952915
where:
bonds (distance) C4'-P energy: -21.940
bonds (distance) P-C4' energy: -23.612
flat angles C4'-P-C4' energy: -21.469
flat angles P-C4'-P energy: -22.757
tors. eta vs tors. theta energy: -27.175
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: 4, replica: 2
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -373.978972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.978972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.033792 (E_RNA)
where:
Base-Base interactions energy: -252.410
where: short stacking energy: -111.514
Base-Backbone interact. energy: -0.906
local terms energy: -124.718633
where:
bonds (distance) C4'-P energy: -27.282
bonds (distance) P-C4' energy: -23.567
flat angles C4'-P-C4' energy: -25.921
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -29.903
Dist. restrs. and SS energy: 4.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -309.295116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.295116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.377431 (E_RNA)
where:
Base-Base interactions energy: -201.555
where: short stacking energy: -85.842
Base-Backbone interact. energy: -1.372
local terms energy: -110.377393
where:
bonds (distance) C4'-P energy: -22.841
bonds (distance) P-C4' energy: -30.528
flat angles C4'-P-C4' energy: -29.849
flat angles P-C4'-P energy: -7.182
tors. eta vs tors. theta energy: -19.978
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.927 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -300.132848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.132848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.887902 (E_RNA)
where:
Base-Base interactions energy: -193.691
where: short stacking energy: -82.710
Base-Backbone interact. energy: -1.290
local terms energy: -108.907139
where:
bonds (distance) C4'-P energy: -26.219
bonds (distance) P-C4' energy: -27.368
flat angles C4'-P-C4' energy: -21.235
flat angles P-C4'-P energy: -19.488
tors. eta vs tors. theta energy: -14.598
Dist. restrs. and SS energy: 3.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -273.883189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.883189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.217088 (E_RNA)
where:
Base-Base interactions energy: -175.042
where: short stacking energy: -73.207
Base-Backbone interact. energy: -0.219
local terms energy: -98.956266
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -28.412
flat angles C4'-P-C4' energy: -24.856
flat angles P-C4'-P energy: -4.556
tors. eta vs tors. theta energy: -15.544
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -284.754690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.754690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.392555 (E_RNA)
where:
Base-Base interactions energy: -191.264
where: short stacking energy: -75.768
Base-Backbone interact. energy: -0.448
local terms energy: -95.680598
where:
bonds (distance) C4'-P energy: -23.593
bonds (distance) P-C4' energy: -20.528
flat angles C4'-P-C4' energy: -20.751
flat angles P-C4'-P energy: -16.097
tors. eta vs tors. theta energy: -14.711
Dist. restrs. and SS energy: 2.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -448.976474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.976474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.292920 (E_RNA)
where:
Base-Base interactions energy: -310.073
where: short stacking energy: -125.538
Base-Backbone interact. energy: -0.039
local terms energy: -140.180697
where:
bonds (distance) C4'-P energy: -26.320
bonds (distance) P-C4' energy: -30.228
flat angles C4'-P-C4' energy: -28.343
flat angles P-C4'-P energy: -18.047
tors. eta vs tors. theta energy: -37.243
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: 200
Temperature: 0.964286
Total energy: -444.282995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.282995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.164366 (E_RNA)
where:
Base-Base interactions energy: -304.544
where: short stacking energy: -125.363
Base-Backbone interact. energy: -0.857
local terms energy: -140.763411
where:
bonds (distance) C4'-P energy: -27.050
bonds (distance) P-C4' energy: -29.848
flat angles C4'-P-C4' energy: -30.498
flat angles P-C4'-P energy: -18.132
tors. eta vs tors. theta energy: -35.236
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: 3, replica: 2
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -390.101441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.101441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.768816 (E_RNA)
where:
Base-Base interactions energy: -257.820
where: short stacking energy: -116.014
Base-Backbone interact. energy: -2.026
local terms energy: -133.922235
where:
bonds (distance) C4'-P energy: -25.487
bonds (distance) P-C4' energy: -30.971
flat angles C4'-P-C4' energy: -27.391
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -29.044
Dist. restrs. and SS energy: 3.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -369.608464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.608464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.644403 (E_RNA)
where:
Base-Base interactions energy: -253.540
where: short stacking energy: -117.710
Base-Backbone interact. energy: 0.004
local terms energy: -121.108978
where:
bonds (distance) C4'-P energy: -21.700
bonds (distance) P-C4' energy: -25.214
flat angles C4'-P-C4' energy: -27.398
flat angles P-C4'-P energy: -18.408
tors. eta vs tors. theta energy: -28.389
Dist. restrs. and SS energy: 5.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -312.930752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.930752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.856634 (E_RNA)
where:
Base-Base interactions energy: -206.182
where: short stacking energy: -90.648
Base-Backbone interact. energy: -0.480
local terms energy: -108.195082
where:
bonds (distance) C4'-P energy: -21.770
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -27.955
flat angles P-C4'-P energy: -15.232
tors. eta vs tors. theta energy: -17.114
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -302.643429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.643429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.790030 (E_RNA)
where:
Base-Base interactions energy: -202.816
where: short stacking energy: -92.687
Base-Backbone interact. energy: -1.410
local terms energy: -100.564671
where:
bonds (distance) C4'-P energy: -21.715
bonds (distance) P-C4' energy: -26.565
flat angles C4'-P-C4' energy: -21.750
flat angles P-C4'-P energy: -8.900
tors. eta vs tors. theta energy: -21.634
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: 7, replica: 8
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -293.184500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.184500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.870636 (E_RNA)
where:
Base-Base interactions energy: -197.871
where: short stacking energy: -88.225
Base-Backbone interact. energy: -0.255
local terms energy: -100.744770
where:
bonds (distance) C4'-P energy: -19.294
bonds (distance) P-C4' energy: -21.246
flat angles C4'-P-C4' energy: -28.733
flat angles P-C4'-P energy: -15.575
tors. eta vs tors. theta energy: -15.897
Dist. restrs. and SS energy: 5.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -260.845317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.845317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.877230 (E_RNA)
where:
Base-Base interactions energy: -174.517
where: short stacking energy: -75.158
Base-Backbone interact. energy: 0.286
local terms energy: -89.646455
where:
bonds (distance) C4'-P energy: -19.405
bonds (distance) P-C4' energy: -25.006
flat angles C4'-P-C4' energy: -15.693
flat angles P-C4'-P energy: -12.677
tors. eta vs tors. theta energy: -16.866
Dist. restrs. and SS energy: 3.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -453.589047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.589047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.979999 (E_RNA)
where:
Base-Base interactions energy: -307.282
where: short stacking energy: -128.511
Base-Backbone interact. energy: -1.517
local terms energy: -146.181412
where:
bonds (distance) C4'-P energy: -28.481
bonds (distance) P-C4' energy: -29.061
flat angles C4'-P-C4' energy: -27.971
flat angles P-C4'-P energy: -23.898
tors. eta vs tors. theta energy: -36.771
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -444.161167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.161167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.009213 (E_RNA)
where:
Base-Base interactions energy: -307.171
where: short stacking energy: -121.448
Base-Backbone interact. energy: -2.070
local terms energy: -136.768491
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -29.046
flat angles C4'-P-C4' energy: -25.974
flat angles P-C4'-P energy: -21.391
tors. eta vs tors. theta energy: -32.656
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -387.946582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.946582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.442579 (E_RNA)
where:
Base-Base interactions energy: -256.345
where: short stacking energy: -98.362
Base-Backbone interact. energy: -0.092
local terms energy: -132.005764
where:
bonds (distance) C4'-P energy: -29.417
bonds (distance) P-C4' energy: -30.714
flat angles C4'-P-C4' energy: -24.148
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -27.303
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -387.358672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.358672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.344536 (E_RNA)
where:
Base-Base interactions energy: -265.164
where: short stacking energy: -109.222
Base-Backbone interact. energy: -0.158
local terms energy: -123.021712
where:
bonds (distance) C4'-P energy: -23.967
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -29.177
flat angles P-C4'-P energy: -14.452
tors. eta vs tors. theta energy: -28.467
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -340.783931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.783931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.102314 (E_RNA)
where:
Base-Base interactions energy: -224.296
where: short stacking energy: -107.814
Base-Backbone interact. energy: -0.146
local terms energy: -116.660562
where:
bonds (distance) C4'-P energy: -24.427
bonds (distance) P-C4' energy: -31.782
flat angles C4'-P-C4' energy: -25.311
flat angles P-C4'-P energy: -15.850
tors. eta vs tors. theta energy: -19.290
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -312.074494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.074494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.072620 (E_RNA)
where:
Base-Base interactions energy: -207.213
where: short stacking energy: -89.731
Base-Backbone interact. energy: -0.153
local terms energy: -106.707091
where:
bonds (distance) C4'-P energy: -22.646
bonds (distance) P-C4' energy: -25.727
flat angles C4'-P-C4' energy: -26.184
flat angles P-C4'-P energy: -8.828
tors. eta vs tors. theta energy: -23.323
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: 7, replica: 7
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -294.439566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.439566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.419308 (E_RNA)
where:
Base-Base interactions energy: -199.766
where: short stacking energy: -87.154
Base-Backbone interact. energy: -0.353
local terms energy: -96.300349
where:
bonds (distance) C4'-P energy: -21.568
bonds (distance) P-C4' energy: -22.045
flat angles C4'-P-C4' energy: -17.722
flat angles P-C4'-P energy: -17.028
tors. eta vs tors. theta energy: -17.937
Dist. restrs. and SS energy: 1.980 (S_DIST_RNA)
chem. 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: -252.452391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.452391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.643632 (E_RNA)
where:
Base-Base interactions energy: -167.024
where: short stacking energy: -67.741
Base-Backbone interact. energy: -0.369
local terms energy: -88.250727
where:
bonds (distance) C4'-P energy: -23.058
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -21.478
flat angles P-C4'-P energy: -11.860
tors. eta vs tors. theta energy: -12.130
Dist. restrs. and SS energy: 3.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -471.044148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.044148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.771813 (E_RNA)
where:
Base-Base interactions energy: -327.635
where: short stacking energy: -132.640
Base-Backbone interact. energy: -1.870
local terms energy: -144.267549
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -33.309
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -21.941
tors. eta vs tors. theta energy: -36.785
Dist. restrs. and SS energy: 2.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -448.676642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.676642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.679515 (E_RNA)
where:
Base-Base interactions energy: -319.356
where: short stacking energy: -130.998
Base-Backbone interact. energy: -1.323
local terms energy: -130.000702
where:
bonds (distance) C4'-P energy: -22.204
bonds (distance) P-C4' energy: -28.062
flat angles C4'-P-C4' energy: -29.112
flat angles P-C4'-P energy: -20.276
tors. eta vs tors. theta energy: -30.347
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: 3, replica: 2
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -395.544925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.544925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.402665 (E_RNA)
where:
Base-Base interactions energy: -282.443
where: short stacking energy: -114.854
Base-Backbone interact. energy: -1.324
local terms energy: -112.635447
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -12.895
tors. eta vs tors. theta energy: -25.292
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -378.540779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.540779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.417939 (E_RNA)
where:
Base-Base interactions energy: -257.814
where: short stacking energy: -114.817
Base-Backbone interact. energy: -1.009
local terms energy: -120.594673
where:
bonds (distance) C4'-P energy: -24.597
bonds (distance) P-C4' energy: -23.462
flat angles C4'-P-C4' energy: -24.722
flat angles P-C4'-P energy: -16.740
tors. eta vs tors. theta energy: -31.074
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: 5, replica: 8
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -308.412247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.412247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.058753 (E_RNA)
where:
Base-Base interactions energy: -199.390
where: short stacking energy: -88.996
Base-Backbone interact. energy: 0.009
local terms energy: -115.724863
where:
bonds (distance) C4'-P energy: -25.503
bonds (distance) P-C4' energy: -30.817
flat angles C4'-P-C4' energy: -23.135
flat angles P-C4'-P energy: -16.765
tors. eta vs tors. theta energy: -19.505
Dist. restrs. and SS energy: 5.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -306.885434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.885434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.299821 (E_RNA)
where:
Base-Base interactions energy: -197.260
where: short stacking energy: -92.516
Base-Backbone interact. energy: -1.018
local terms energy: -110.550241
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -24.685
flat angles C4'-P-C4' energy: -26.282
flat angles P-C4'-P energy: -15.118
tors. eta vs tors. theta energy: -19.386
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -298.860082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.860082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.462823 (E_RNA)
where:
Base-Base interactions energy: -194.745
where: short stacking energy: -94.742
Base-Backbone interact. energy: 4.632
local terms energy: -111.519269
where:
bonds (distance) C4'-P energy: -24.454
bonds (distance) P-C4' energy: -25.065
flat angles C4'-P-C4' energy: -20.653
flat angles P-C4'-P energy: -15.516
tors. eta vs tors. theta energy: -25.830
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -265.183185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.183185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.430678 (E_RNA)
where:
Base-Base interactions energy: -172.639
where: short stacking energy: -79.052
Base-Backbone interact. energy: -0.394
local terms energy: -94.398050
where:
bonds (distance) C4'-P energy: -28.655
bonds (distance) P-C4' energy: -21.935
flat angles C4'-P-C4' energy: -21.921
flat angles P-C4'-P energy: -10.970
tors. eta vs tors. theta energy: -10.917
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -451.545312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.545312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.176365 (E_RNA)
where:
Base-Base interactions energy: -308.254
where: short stacking energy: -130.092
Base-Backbone interact. energy: -1.742
local terms energy: -145.180507
where:
bonds (distance) C4'-P energy: -27.542
bonds (distance) P-C4' energy: -25.699
flat angles C4'-P-C4' energy: -29.262
flat angles P-C4'-P energy: -25.401
tors. eta vs tors. theta energy: -37.276
Dist. restrs. and SS energy: 3.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -446.407733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.407733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.900556 (E_RNA)
where:
Base-Base interactions energy: -319.080
where: short stacking energy: -121.521
Base-Backbone interact. energy: -0.354
local terms energy: -129.466526
where:
bonds (distance) C4'-P energy: -27.702
bonds (distance) P-C4' energy: -25.818
flat angles C4'-P-C4' energy: -29.757
flat angles P-C4'-P energy: -14.833
tors. eta vs tors. theta energy: -31.356
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -402.480609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.480609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.465548 (E_RNA)
where:
Base-Base interactions energy: -273.342
where: short stacking energy: -114.097
Base-Backbone interact. energy: -0.434
local terms energy: -129.690240
where:
bonds (distance) C4'-P energy: -24.186
bonds (distance) P-C4' energy: -31.076
flat angles C4'-P-C4' energy: -30.595
flat angles P-C4'-P energy: -14.451
tors. eta vs tors. theta energy: -29.383
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: 4, replica: 3
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -373.748032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.748032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.675049 (E_RNA)
where:
Base-Base interactions energy: -254.258
where: short stacking energy: -98.565
Base-Backbone interact. energy: -0.064
local terms energy: -120.353393
where:
bonds (distance) C4'-P energy: -30.546
bonds (distance) P-C4' energy: -22.108
flat angles C4'-P-C4' energy: -20.811
flat angles P-C4'-P energy: -20.845
tors. eta vs tors. theta energy: -26.043
Dist. restrs. and SS energy: 0.927 (S_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: -312.369133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.369133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.727802 (E_RNA)
where:
Base-Base interactions energy: -212.497
where: short stacking energy: -89.816
Base-Backbone interact. energy: 0.213
local terms energy: -100.443177
where:
bonds (distance) C4'-P energy: -25.532
bonds (distance) P-C4' energy: -13.593
flat angles C4'-P-C4' energy: -29.657
flat angles P-C4'-P energy: -10.819
tors. eta vs tors. theta energy: -20.842
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: 7
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -305.213186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.213186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.215310 (E_RNA)
where:
Base-Base interactions energy: -205.294
where: short stacking energy: -97.630
Base-Backbone interact. energy: 1.777
local terms energy: -104.698102
where:
bonds (distance) C4'-P energy: -26.063
bonds (distance) P-C4' energy: -24.277
flat angles C4'-P-C4' energy: -25.830
flat angles P-C4'-P energy: -11.532
tors. eta vs tors. theta energy: -16.996
Dist. restrs. and SS energy: 3.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -296.467956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.467956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.519399 (E_RNA)
where:
Base-Base interactions energy: -190.172
where: short stacking energy: -90.948
Base-Backbone interact. energy: -0.158
local terms energy: -107.189721
where:
bonds (distance) C4'-P energy: -19.657
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -20.907
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -19.782
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -287.918206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.918206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.138712 (E_RNA)
where:
Base-Base interactions energy: -187.689
where: short stacking energy: -76.036
Base-Backbone interact. energy: 2.746
local terms energy: -105.195578
where:
bonds (distance) C4'-P energy: -23.522
bonds (distance) P-C4' energy: -32.155
flat angles C4'-P-C4' energy: -18.090
flat angles P-C4'-P energy: -15.279
tors. eta vs tors. theta energy: -16.149
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -457.063460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.063460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.092008 (E_RNA)
where:
Base-Base interactions energy: -319.277
where: short stacking energy: -126.719
Base-Backbone interact. energy: -1.001
local terms energy: -139.814353
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -17.013
tors. eta vs tors. theta energy: -32.425
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: 2, replica: 1
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -441.513577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.513577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.454444 (E_RNA)
where:
Base-Base interactions energy: -320.828
where: short stacking energy: -125.498
Base-Backbone interact. energy: 0.895
local terms energy: -124.521858
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -26.886
flat angles C4'-P-C4' energy: -28.834
flat angles P-C4'-P energy: -21.338
tors. eta vs tors. theta energy: -29.620
Dist. restrs. and SS energy: 2.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -401.912954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.912954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.643069 (E_RNA)
where:
Base-Base interactions energy: -279.390
where: short stacking energy: -116.616
Base-Backbone interact. energy: -0.177
local terms energy: -124.075751
where:
bonds (distance) C4'-P energy: -27.096
bonds (distance) P-C4' energy: -24.958
flat angles C4'-P-C4' energy: -26.948
flat angles P-C4'-P energy: -12.230
tors. eta vs tors. theta energy: -32.843
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: 4, replica: 3
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -345.091718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.091718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.844060 (E_RNA)
where:
Base-Base interactions energy: -231.806
where: short stacking energy: -92.002
Base-Backbone interact. energy: 0.962
local terms energy: -116.000290
where:
bonds (distance) C4'-P energy: -17.137
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -30.702
flat angles P-C4'-P energy: -16.153
tors. eta vs tors. theta energy: -20.864
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -305.394441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.394441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.921315 (E_RNA)
where:
Base-Base interactions energy: -206.109
where: short stacking energy: -87.518
Base-Backbone interact. energy: -1.013
local terms energy: -101.061086
where:
bonds (distance) C4'-P energy: -19.272
bonds (distance) P-C4' energy: -25.292
flat angles C4'-P-C4' energy: -19.983
flat angles P-C4'-P energy: -19.387
tors. eta vs tors. theta energy: -17.128
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -305.101302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.101302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.915022 (E_RNA)
where:
Base-Base interactions energy: -199.989
where: short stacking energy: -87.405
Base-Backbone interact. energy: 0.121
local terms energy: -110.047718
where:
bonds (distance) C4'-P energy: -24.433
bonds (distance) P-C4' energy: -26.404
flat angles C4'-P-C4' energy: -21.458
flat angles P-C4'-P energy: -12.090
tors. eta vs tors. theta energy: -25.663
Dist. restrs. and SS energy: 4.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -291.120438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.120438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.183468 (E_RNA)
where:
Base-Base interactions energy: -181.716
where: short stacking energy: -90.244
Base-Backbone interact. energy: 0.239
local terms energy: -110.705999
where:
bonds (distance) C4'-P energy: -30.919
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -25.076
flat angles P-C4'-P energy: -19.916
tors. eta vs tors. theta energy: -7.426
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -275.056299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.056299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.123252 (E_RNA)
where:
Base-Base interactions energy: -190.637
where: short stacking energy: -69.966
Base-Backbone interact. energy: 0.951
local terms energy: -87.553880
where:
bonds (distance) C4'-P energy: -14.843
bonds (distance) P-C4' energy: -28.852
flat angles C4'-P-C4' energy: -19.928
flat angles P-C4'-P energy: -11.103
tors. eta vs tors. theta energy: -12.828
Dist. restrs. and SS energy: 2.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -448.878507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.878507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.441834 (E_RNA)
where:
Base-Base interactions energy: -309.050
where: short stacking energy: -132.357
Base-Backbone interact. energy: -0.164
local terms energy: -142.227512
where:
bonds (distance) C4'-P energy: -26.423
bonds (distance) P-C4' energy: -30.250
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -22.106
tors. eta vs tors. theta energy: -36.412
Dist. restrs. and SS energy: 2.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -426.502271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.502271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.003746 (E_RNA)
where:
Base-Base interactions energy: -296.601
where: short stacking energy: -133.147
Base-Backbone interact. energy: -0.008
local terms energy: -132.394514
where:
bonds (distance) C4'-P energy: -25.416
bonds (distance) P-C4' energy: -26.574
flat angles C4'-P-C4' energy: -24.527
flat angles P-C4'-P energy: -23.842
tors. eta vs tors. theta energy: -32.035
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: 3, replica: 1
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -422.878826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.878826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.892256 (E_RNA)
where:
Base-Base interactions energy: -301.941
where: short stacking energy: -114.058
Base-Backbone interact. energy: -0.052
local terms energy: -122.899180
where:
bonds (distance) C4'-P energy: -29.444
bonds (distance) P-C4' energy: -25.417
flat angles C4'-P-C4' energy: -23.014
flat angles P-C4'-P energy: -12.497
tors. eta vs tors. theta energy: -32.527
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: 4, replica: 7
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -314.098046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.098046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.495308 (E_RNA)
where:
Base-Base interactions energy: -206.172
where: short stacking energy: -82.285
Base-Backbone interact. energy: -0.504
local terms energy: -107.819401
where:
bonds (distance) C4'-P energy: -26.602
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -28.359
flat angles P-C4'-P energy: -11.257
tors. eta vs tors. theta energy: -15.077
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -337.310630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.310630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.395434 (E_RNA)
where:
Base-Base interactions energy: -228.151
where: short stacking energy: -85.564
Base-Backbone interact. energy: -1.727
local terms energy: -108.517555
where:
bonds (distance) C4'-P energy: -24.164
bonds (distance) P-C4' energy: -24.124
flat angles C4'-P-C4' energy: -19.826
flat angles P-C4'-P energy: -19.357
tors. eta vs tors. theta energy: -21.046
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: 6, replica: 8
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -291.277231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.277231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.989775 (E_RNA)
where:
Base-Base interactions energy: -191.798
where: short stacking energy: -81.953
Base-Backbone interact. energy: 0.452
local terms energy: -103.643398
where:
bonds (distance) C4'-P energy: -23.698
bonds (distance) P-C4' energy: -24.942
flat angles C4'-P-C4' energy: -24.097
flat angles P-C4'-P energy: -9.924
tors. eta vs tors. theta energy: -20.983
Dist. restrs. and SS energy: 3.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -256.288169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.288169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.335598 (E_RNA)
where:
Base-Base interactions energy: -175.093
where: short stacking energy: -73.346
Base-Backbone interact. energy: -0.395
local terms energy: -82.847413
where:
bonds (distance) C4'-P energy: -27.101
bonds (distance) P-C4' energy: -17.372
flat angles C4'-P-C4' energy: -17.924
flat angles P-C4'-P energy: -10.120
tors. eta vs tors. theta energy: -10.330
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: 8, replica: 6
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -264.261923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.261923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.321962 (E_RNA)
where:
Base-Base interactions energy: -179.415
where: short stacking energy: -75.040
Base-Backbone interact. energy: -0.563
local terms energy: -86.344358
where:
bonds (distance) C4'-P energy: -20.930
bonds (distance) P-C4' energy: -26.877
flat angles C4'-P-C4' energy: -11.437
flat angles P-C4'-P energy: -12.339
tors. eta vs tors. theta energy: -14.761
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: 1, replica: 4
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -453.659439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.659439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.491562 (E_RNA)
where:
Base-Base interactions energy: -311.647
where: short stacking energy: -133.580
Base-Backbone interact. energy: -0.548
local terms energy: -143.297171
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -26.351
flat angles C4'-P-C4' energy: -29.810
flat angles P-C4'-P energy: -21.710
tors. eta vs tors. theta energy: -39.728
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: 2, replica: 2
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -430.985928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.985928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.943194 (E_RNA)
where:
Base-Base interactions energy: -297.258
where: short stacking energy: -125.614
Base-Backbone interact. energy: -1.070
local terms energy: -134.615294
where:
bonds (distance) C4'-P energy: -30.427
bonds (distance) P-C4' energy: -22.608
flat angles C4'-P-C4' energy: -26.048
flat angles P-C4'-P energy: -19.147
tors. eta vs tors. theta energy: -36.386
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 206
Temperature: 1.028571
Total energy: -429.633958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.633958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.976553 (E_RNA)
where:
Base-Base interactions energy: -304.378
where: short stacking energy: -124.460
Base-Backbone interact. energy: -0.414
local terms energy: -127.185093
where:
bonds (distance) C4'-P energy: -22.011
bonds (distance) P-C4' energy: -24.239
flat angles C4'-P-C4' energy: -27.728
flat angles P-C4'-P energy: -17.566
tors. eta vs tors. theta energy: -35.640
Dist. restrs. and SS energy: 2.343 (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: 7
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -323.162813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.162813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.266980 (E_RNA)
where:
Base-Base interactions energy: -208.871
where: short stacking energy: -91.793
Base-Backbone interact. energy: -0.521
local terms energy: -114.875517
where:
bonds (distance) C4'-P energy: -23.305
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -24.298
flat angles P-C4'-P energy: -17.298
tors. eta vs tors. theta energy: -22.080
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -350.301905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.301905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.065882 (E_RNA)
where:
Base-Base interactions energy: -240.118
where: short stacking energy: -97.987
Base-Backbone interact. energy: -1.804
local terms energy: -111.144078
where:
bonds (distance) C4'-P energy: -23.430
bonds (distance) P-C4' energy: -20.292
flat angles C4'-P-C4' energy: -26.063
flat angles P-C4'-P energy: -18.935
tors. eta vs tors. theta energy: -22.423
Dist. restrs. and SS energy: 2.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -304.276786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.276786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.600055 (E_RNA)
where:
Base-Base interactions energy: -199.766
where: short stacking energy: -88.419
Base-Backbone interact. energy: -0.912
local terms energy: -104.921856
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -21.714
flat angles C4'-P-C4' energy: -24.663
flat angles P-C4'-P energy: -13.787
tors. eta vs tors. theta energy: -20.328
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -259.866374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.866374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.029095 (E_RNA)
where:
Base-Base interactions energy: -178.459
where: short stacking energy: -76.057
Base-Backbone interact. energy: -0.437
local terms energy: -84.132999
where:
bonds (distance) C4'-P energy: -22.166
bonds (distance) P-C4' energy: -23.186
flat angles C4'-P-C4' energy: -7.382
flat angles P-C4'-P energy: -17.011
tors. eta vs tors. theta energy: -14.388
Dist. restrs. and SS energy: 3.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -295.493352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.493352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.624618 (E_RNA)
where:
Base-Base interactions energy: -206.393
where: short stacking energy: -90.016
Base-Backbone interact. energy: 0.624
local terms energy: -90.854832
where:
bonds (distance) C4'-P energy: -18.409
bonds (distance) P-C4' energy: -18.479
flat angles C4'-P-C4' energy: -21.378
flat angles P-C4'-P energy: -12.992
tors. eta vs tors. theta energy: -19.597
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: 1, replica: 4
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -459.567067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.567067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.535912 (E_RNA)
where:
Base-Base interactions energy: -315.521
where: short stacking energy: -130.580
Base-Backbone interact. energy: -1.168
local terms energy: -146.442983
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -28.583
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -20.487
tors. eta vs tors. theta energy: -36.800
Dist. restrs. and SS energy: 2.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -450.539301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.539301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.088915 (E_RNA)
where:
Base-Base interactions energy: -328.075
where: short stacking energy: -132.858
Base-Backbone interact. energy: 1.484
local terms energy: -126.497809
where:
bonds (distance) C4'-P energy: -26.067
bonds (distance) P-C4' energy: -29.238
flat angles C4'-P-C4' energy: -20.390
flat angles P-C4'-P energy: -16.626
tors. eta vs tors. theta energy: -34.177
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -416.672758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.672758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.472296 (E_RNA)
where:
Base-Base interactions energy: -293.607
where: short stacking energy: -125.937
Base-Backbone interact. energy: -0.034
local terms energy: -124.832034
where:
bonds (distance) C4'-P energy: -25.032
bonds (distance) P-C4' energy: -23.779
flat angles C4'-P-C4' energy: -27.283
flat angles P-C4'-P energy: -15.611
tors. eta vs tors. theta energy: -33.127
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: 4, replica: 3
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -384.661056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.661056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.066048 (E_RNA)
where:
Base-Base interactions energy: -253.412
where: short stacking energy: -113.783
Base-Backbone interact. energy: -0.856
local terms energy: -130.797238
where:
bonds (distance) C4'-P energy: -21.144
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -20.168
tors. eta vs tors. theta energy: -28.916
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -313.935338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.935338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.088410 (E_RNA)
where:
Base-Base interactions energy: -193.652
where: short stacking energy: -76.032
Base-Backbone interact. energy: -1.231
local terms energy: -119.205081
where:
bonds (distance) C4'-P energy: -33.332
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -26.199
flat angles P-C4'-P energy: -14.221
tors. eta vs tors. theta energy: -20.174
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -288.930653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.930653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.387319 (E_RNA)
where:
Base-Base interactions energy: -196.566
where: short stacking energy: -77.791
Base-Backbone interact. energy: -0.901
local terms energy: -93.920553
where:
bonds (distance) C4'-P energy: -16.320
bonds (distance) P-C4' energy: -23.282
flat angles C4'-P-C4' energy: -20.318
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -12.971
Dist. restrs. and SS energy: 2.457 (S_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: 207
Temperature: 1.285714
Total energy: -281.174509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.174509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.430836 (E_RNA)
where:
Base-Base interactions energy: -173.732
where: short stacking energy: -66.193
Base-Backbone interact. energy: -1.241
local terms energy: -110.458163
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -26.951
flat angles C4'-P-C4' energy: -23.161
flat angles P-C4'-P energy: -18.832
tors. eta vs tors. theta energy: -16.140
Dist. restrs. and SS energy: 4.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -273.166052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.166052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.773106 (E_RNA)
where:
Base-Base interactions energy: -187.035
where: short stacking energy: -86.286
Base-Backbone interact. energy: -0.772
local terms energy: -90.965834
where:
bonds (distance) C4'-P energy: -20.288
bonds (distance) P-C4' energy: -24.296
flat angles C4'-P-C4' energy: -18.328
flat angles P-C4'-P energy: -14.341
tors. eta vs tors. theta energy: -13.713
Dist. restrs. and SS energy: 5.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -457.115757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.115757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.100729 (E_RNA)
where:
Base-Base interactions energy: -318.393
where: short stacking energy: -132.528
Base-Backbone interact. energy: 0.600
local terms energy: -141.307052
where:
bonds (distance) C4'-P energy: -24.365
bonds (distance) P-C4' energy: -28.377
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -24.066
tors. eta vs tors. theta energy: -36.191
Dist. restrs. and SS energy: 1.985 (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: 4
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -438.693315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.693315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.210212 (E_RNA)
where:
Base-Base interactions energy: -305.253
where: short stacking energy: -124.578
Base-Backbone interact. energy: -0.964
local terms energy: -136.135567
where:
bonds (distance) C4'-P energy: -25.586
bonds (distance) P-C4' energy: -21.752
flat angles C4'-P-C4' energy: -33.967
flat angles P-C4'-P energy: -18.040
tors. eta vs tors. theta energy: -36.791
Dist. restrs. and SS energy: 3.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -405.523254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.523254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.370592 (E_RNA)
where:
Base-Base interactions energy: -273.733
where: short stacking energy: -112.572
Base-Backbone interact. energy: 1.722
local terms energy: -137.360183
where:
bonds (distance) C4'-P energy: -25.922
bonds (distance) P-C4' energy: -29.419
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -32.551
Dist. restrs. and SS energy: 3.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -380.396822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.396822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.862811 (E_RNA)
where:
Base-Base interactions energy: -262.972
where: short stacking energy: -107.584
Base-Backbone interact. energy: -1.424
local terms energy: -117.466632
where:
bonds (distance) C4'-P energy: -22.544
bonds (distance) P-C4' energy: -26.016
flat angles C4'-P-C4' energy: -23.134
flat angles P-C4'-P energy: -13.659
tors. eta vs tors. theta energy: -32.113
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -334.950095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.950095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.180131 (E_RNA)
where:
Base-Base interactions energy: -220.754
where: short stacking energy: -95.168
Base-Backbone interact. energy: 0.355
local terms energy: -114.781246
where:
bonds (distance) C4'-P energy: -28.273
bonds (distance) P-C4' energy: -23.979
flat angles C4'-P-C4' energy: -24.183
flat angles P-C4'-P energy: -16.540
tors. eta vs tors. theta energy: -21.807
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -277.740818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.740818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.248598 (E_RNA)
where:
Base-Base interactions energy: -180.726
where: short stacking energy: -72.111
Base-Backbone interact. energy: -0.831
local terms energy: -97.805685
where:
bonds (distance) C4'-P energy: -20.362
bonds (distance) P-C4' energy: -26.988
flat angles C4'-P-C4' energy: -23.783
flat angles P-C4'-P energy: -14.637
tors. eta vs tors. theta energy: -12.036
Dist. restrs. and SS energy: 1.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -295.206384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.206384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.462342 (E_RNA)
where:
Base-Base interactions energy: -190.434
where: short stacking energy: -91.970
Base-Backbone interact. energy: -0.282
local terms energy: -106.746807
where:
bonds (distance) C4'-P energy: -22.540
bonds (distance) P-C4' energy: -24.244
flat angles C4'-P-C4' energy: -27.317
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -20.414
Dist. restrs. and SS energy: 2.256 (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: 208
Temperature: 1.350000
Total energy: -323.887143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.887143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.520579 (E_RNA)
where:
Base-Base interactions energy: -213.892
where: short stacking energy: -89.807
Base-Backbone interact. energy: 0.046
local terms energy: -110.675302
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -20.643
flat angles C4'-P-C4' energy: -19.811
flat angles P-C4'-P energy: -16.851
tors. eta vs tors. theta energy: -24.895
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -461.224679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.224679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.205291 (E_RNA)
where:
Base-Base interactions energy: -321.771
where: short stacking energy: -134.911
Base-Backbone interact. energy: 1.052
local terms energy: -142.486288
where:
bonds (distance) C4'-P energy: -30.098
bonds (distance) P-C4' energy: -29.774
flat angles C4'-P-C4' energy: -30.562
flat angles P-C4'-P energy: -14.005
tors. eta vs tors. theta energy: -38.047
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -443.965819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.965819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.996330 (E_RNA)
where:
Base-Base interactions energy: -312.389
where: short stacking energy: -135.847
Base-Backbone interact. energy: -0.882
local terms energy: -132.762534
where:
bonds (distance) C4'-P energy: -22.374
bonds (distance) P-C4' energy: -31.404
flat angles C4'-P-C4' energy: -26.477
flat angles P-C4'-P energy: -17.582
tors. eta vs tors. theta energy: -34.926
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -423.313605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.313605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.485089 (E_RNA)
where:
Base-Base interactions energy: -287.533
where: short stacking energy: -122.810
Base-Backbone interact. energy: -1.392
local terms energy: -137.559911
where:
bonds (distance) C4'-P energy: -30.030
bonds (distance) P-C4' energy: -25.248
flat angles C4'-P-C4' energy: -26.533
flat angles P-C4'-P energy: -17.123
tors. eta vs tors. theta energy: -38.626
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: 4, replica: 3
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -381.114869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.114869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.316426 (E_RNA)
where:
Base-Base interactions energy: -254.281
where: short stacking energy: -114.508
Base-Backbone interact. energy: -0.335
local terms energy: -126.700393
where:
bonds (distance) C4'-P energy: -26.110
bonds (distance) P-C4' energy: -28.454
flat angles C4'-P-C4' energy: -25.841
flat angles P-C4'-P energy: -13.451
tors. eta vs tors. theta energy: -32.844
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -317.721212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.721212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.964693 (E_RNA)
where:
Base-Base interactions energy: -214.993
where: short stacking energy: -93.020
Base-Backbone interact. energy: 0.386
local terms energy: -106.357906
where:
bonds (distance) C4'-P energy: -20.325
bonds (distance) P-C4' energy: -24.815
flat angles C4'-P-C4' energy: -25.799
flat angles P-C4'-P energy: -15.829
tors. eta vs tors. theta energy: -19.590
Dist. restrs. and SS energy: 3.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -300.718326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.718326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.425746 (E_RNA)
where:
Base-Base interactions energy: -190.229
where: short stacking energy: -93.626
Base-Backbone interact. energy: -0.718
local terms energy: -112.479017
where:
bonds (distance) C4'-P energy: -27.603
bonds (distance) P-C4' energy: -27.260
flat angles C4'-P-C4' energy: -18.660
flat angles P-C4'-P energy: -17.106
tors. eta vs tors. theta energy: -21.850
Dist. restrs. and SS energy: 2.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -278.682754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.682754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.624296 (E_RNA)
where:
Base-Base interactions energy: -181.284
where: short stacking energy: -81.748
Base-Backbone interact. energy: -0.324
local terms energy: -102.103726
where:
bonds (distance) C4'-P energy: -24.937
bonds (distance) P-C4' energy: -23.969
flat angles C4'-P-C4' energy: -18.829
flat angles P-C4'-P energy: -17.372
tors. eta vs tors. theta energy: -16.998
Dist. restrs. and SS energy: 4.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -302.810707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.810707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.110586 (E_RNA)
where:
Base-Base interactions energy: -199.895
where: short stacking energy: -86.035
Base-Backbone interact. energy: -0.466
local terms energy: -104.749150
where:
bonds (distance) C4'-P energy: -22.482
bonds (distance) P-C4' energy: -22.351
flat angles C4'-P-C4' energy: -23.569
flat angles P-C4'-P energy: -14.228
tors. eta vs tors. theta energy: -22.118
Dist. restrs. and SS energy: 2.300 (S_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: 210
Temperature: 0.900000
Total energy: -453.409285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.409285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.609207 (E_RNA)
where:
Base-Base interactions energy: -316.333
where: short stacking energy: -138.540
Base-Backbone interact. energy: -1.722
local terms energy: -138.554867
where:
bonds (distance) C4'-P energy: -26.865
bonds (distance) P-C4' energy: -27.063
flat angles C4'-P-C4' energy: -31.922
flat angles P-C4'-P energy: -15.220
tors. eta vs tors. theta energy: -37.485
Dist. restrs. and SS energy: 3.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -426.802098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.802098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.323974 (E_RNA)
where:
Base-Base interactions energy: -302.102
where: short stacking energy: -115.052
Base-Backbone interact. energy: -1.022
local terms energy: -126.199092
where:
bonds (distance) C4'-P energy: -22.993
bonds (distance) P-C4' energy: -26.012
flat angles C4'-P-C4' energy: -29.066
flat angles P-C4'-P energy: -17.804
tors. eta vs tors. theta energy: -30.324
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -407.201051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.201051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.380118 (E_RNA)
where:
Base-Base interactions energy: -273.707
where: short stacking energy: -119.399
Base-Backbone interact. energy: -2.072
local terms energy: -133.775702
where:
bonds (distance) C4'-P energy: -26.190
bonds (distance) P-C4' energy: -25.398
flat angles C4'-P-C4' energy: -32.866
flat angles P-C4'-P energy: -12.416
tors. eta vs tors. theta energy: -36.906
Dist. restrs. and SS energy: 2.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -389.790379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.790379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.778441 (E_RNA)
where:
Base-Base interactions energy: -258.589
where: short stacking energy: -109.780
Base-Backbone interact. energy: -0.024
local terms energy: -132.164912
where:
bonds (distance) C4'-P energy: -22.767
bonds (distance) P-C4' energy: -28.914
flat angles C4'-P-C4' energy: -27.792
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -28.836
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -311.638066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.638066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.119685 (E_RNA)
where:
Base-Base interactions energy: -194.380
where: short stacking energy: -85.533
Base-Backbone interact. energy: -0.646
local terms energy: -121.093851
where:
bonds (distance) C4'-P energy: -28.505
bonds (distance) P-C4' energy: -28.173
flat angles C4'-P-C4' energy: -27.162
flat angles P-C4'-P energy: -16.790
tors. eta vs tors. theta energy: -20.464
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: 6, replica: 5
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -264.832359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.832359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.645225 (E_RNA)
where:
Base-Base interactions energy: -187.486
where: short stacking energy: -85.207
Base-Backbone interact. energy: 0.253
local terms energy: -81.412399
where:
bonds (distance) C4'-P energy: -21.596
bonds (distance) P-C4' energy: -24.904
flat angles C4'-P-C4' energy: -13.188
flat angles P-C4'-P energy: -13.299
tors. eta vs tors. theta energy: -8.426
Dist. restrs. and SS energy: 3.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -286.907564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.907564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.645225 (E_RNA)
where:
Base-Base interactions energy: -189.793
where: short stacking energy: -75.847
Base-Backbone interact. energy: -0.387
local terms energy: -103.424823
where:
bonds (distance) C4'-P energy: -20.958
bonds (distance) P-C4' energy: -23.822
flat angles C4'-P-C4' energy: -24.531
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -11.844
Dist. restrs. and SS energy: 4.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -289.409034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.409034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.322659 (E_RNA)
where:
Base-Base interactions energy: -178.506
where: short stacking energy: -76.848
Base-Backbone interact. energy: -0.543
local terms energy: -113.273796
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -27.984
flat angles P-C4'-P energy: -16.361
tors. eta vs tors. theta energy: -14.954
Dist. restrs. and SS energy: 2.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -461.032108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.032108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.618769 (E_RNA)
where:
Base-Base interactions energy: -325.444
where: short stacking energy: -141.541
Base-Backbone interact. energy: -0.342
local terms energy: -137.832642
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -25.194
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -18.604
tors. eta vs tors. theta energy: -38.820
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: 2, replica: 1
=====================================
Write number: 211
Temperature: 0.964286
Total energy: -449.123330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.123330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.395690 (E_RNA)
where:
Base-Base interactions energy: -319.165
where: short stacking energy: -122.252
Base-Backbone interact. energy: -0.700
local terms energy: -131.530024
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -26.043
flat angles P-C4'-P energy: -17.652
tors. eta vs tors. theta energy: -31.207
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: 3, replica: 2
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -415.124328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.124328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.324689 (E_RNA)
where:
Base-Base interactions energy: -284.881
where: short stacking energy: -125.217
Base-Backbone interact. energy: -0.064
local terms energy: -132.380243
where:
bonds (distance) C4'-P energy: -22.213
bonds (distance) P-C4' energy: -27.293
flat angles C4'-P-C4' energy: -29.552
flat angles P-C4'-P energy: -19.096
tors. eta vs tors. theta energy: -34.225
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: 3
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -366.082091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.082091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.268300 (E_RNA)
where:
Base-Base interactions energy: -245.806
where: short stacking energy: -102.860
Base-Backbone interact. energy: 0.652
local terms energy: -122.114388
where:
bonds (distance) C4'-P energy: -22.941
bonds (distance) P-C4' energy: -27.089
flat angles C4'-P-C4' energy: -29.417
flat angles P-C4'-P energy: -17.267
tors. eta vs tors. theta energy: -25.400
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -316.410155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.410155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.915371 (E_RNA)
where:
Base-Base interactions energy: -211.627
where: short stacking energy: -92.642
Base-Backbone interact. energy: -0.411
local terms energy: -107.877556
where:
bonds (distance) C4'-P energy: -16.387
bonds (distance) P-C4' energy: -32.383
flat angles C4'-P-C4' energy: -20.249
flat angles P-C4'-P energy: -16.759
tors. eta vs tors. theta energy: -22.099
Dist. restrs. and SS energy: 3.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -300.466453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.466453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.094004 (E_RNA)
where:
Base-Base interactions energy: -196.486
where: short stacking energy: -81.887
Base-Backbone interact. energy: -0.290
local terms energy: -108.318373
where:
bonds (distance) C4'-P energy: -31.173
bonds (distance) P-C4' energy: -29.472
flat angles C4'-P-C4' energy: -22.022
flat angles P-C4'-P energy: -11.138
tors. eta vs tors. theta energy: -14.513
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: 5
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -288.158509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.158509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.565495 (E_RNA)
where:
Base-Base interactions energy: -175.302
where: short stacking energy: -89.271
Base-Backbone interact. energy: -0.240
local terms energy: -115.022959
where:
bonds (distance) C4'-P energy: -22.721
bonds (distance) P-C4' energy: -28.976
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -14.979
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: 8, replica: 8
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -288.176748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.176748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.593821 (E_RNA)
where:
Base-Base interactions energy: -197.826
where: short stacking energy: -77.909
Base-Backbone interact. energy: -0.670
local terms energy: -90.097206
where:
bonds (distance) C4'-P energy: -15.405
bonds (distance) P-C4' energy: -26.832
flat angles C4'-P-C4' energy: -25.875
flat angles P-C4'-P energy: -8.828
tors. eta vs tors. theta energy: -13.158
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: 1, replica: 1
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -457.472300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.472300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.864975 (E_RNA)
where:
Base-Base interactions energy: -320.155
where: short stacking energy: -122.748
Base-Backbone interact. energy: 0.490
local terms energy: -140.199644
where:
bonds (distance) C4'-P energy: -29.739
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -28.704
flat angles P-C4'-P energy: -19.945
tors. eta vs tors. theta energy: -31.278
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -452.380802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.380802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.244005 (E_RNA)
where:
Base-Base interactions energy: -314.258
where: short stacking energy: -136.750
Base-Backbone interact. energy: -0.182
local terms energy: -139.803468
where:
bonds (distance) C4'-P energy: -22.920
bonds (distance) P-C4' energy: -26.953
flat angles C4'-P-C4' energy: -30.778
flat angles P-C4'-P energy: -20.341
tors. eta vs tors. theta energy: -38.813
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: 3, replica: 2
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -419.486315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.486315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.313416 (E_RNA)
where:
Base-Base interactions energy: -286.901
where: short stacking energy: -125.192
Base-Backbone interact. energy: -1.789
local terms energy: -132.623856
where:
bonds (distance) C4'-P energy: -30.649
bonds (distance) P-C4' energy: -30.847
flat angles C4'-P-C4' energy: -26.886
flat angles P-C4'-P energy: -12.339
tors. eta vs tors. theta energy: -31.903
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: 4, replica: 3
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -380.230748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.230748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.645396 (E_RNA)
where:
Base-Base interactions energy: -262.144
where: short stacking energy: -107.693
Base-Backbone interact. energy: -0.217
local terms energy: -119.284807
where:
bonds (distance) C4'-P energy: -26.143
bonds (distance) P-C4' energy: -26.341
flat angles C4'-P-C4' energy: -20.404
flat angles P-C4'-P energy: -19.113
tors. eta vs tors. theta energy: -27.284
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: 5, replica: 6
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -299.530513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.530513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.109116 (E_RNA)
where:
Base-Base interactions energy: -185.694
where: short stacking energy: -73.982
Base-Backbone interact. energy: -0.248
local terms energy: -114.257015
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -25.067
flat angles C4'-P-C4' energy: -27.212
flat angles P-C4'-P energy: -19.680
tors. eta vs tors. theta energy: -16.065
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -301.468920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.468920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.487094 (E_RNA)
where:
Base-Base interactions energy: -200.825
where: short stacking energy: -92.372
Base-Backbone interact. energy: -0.686
local terms energy: -101.976675
where:
bonds (distance) C4'-P energy: -14.256
bonds (distance) P-C4' energy: -26.550
flat angles C4'-P-C4' energy: -26.256
flat angles P-C4'-P energy: -20.993
tors. eta vs tors. theta energy: -13.923
Dist. restrs. and SS energy: 2.018 (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: 212
Temperature: 1.285714
Total energy: -296.332980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.332980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.025706 (E_RNA)
where:
Base-Base interactions energy: -195.882
where: short stacking energy: -75.553
Base-Backbone interact. energy: -0.305
local terms energy: -101.838816
where:
bonds (distance) C4'-P energy: -20.603
bonds (distance) P-C4' energy: -25.983
flat angles C4'-P-C4' energy: -22.026
flat angles P-C4'-P energy: -17.763
tors. eta vs tors. theta energy: -15.463
Dist. restrs. and SS energy: 1.693 (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: 5
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -252.936540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.936540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.918240 (E_RNA)
where:
Base-Base interactions energy: -179.164
where: short stacking energy: -74.697
Base-Backbone interact. energy: 0.935
local terms energy: -75.689525
where:
bonds (distance) C4'-P energy: -27.873
bonds (distance) P-C4' energy: -11.985
flat angles C4'-P-C4' energy: -20.259
flat angles P-C4'-P energy: -8.179
tors. eta vs tors. theta energy: -7.393
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: 1, replica: 1
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -470.503464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.503464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.719446 (E_RNA)
where:
Base-Base interactions energy: -339.385
where: short stacking energy: -134.829
Base-Backbone interact. energy: 0.174
local terms energy: -133.508308
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -26.627
flat angles C4'-P-C4' energy: -29.668
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -32.049
Dist. restrs. and SS energy: 2.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -444.733835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.733835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.720766 (E_RNA)
where:
Base-Base interactions energy: -307.281
where: short stacking energy: -130.711
Base-Backbone interact. energy: -0.429
local terms energy: -140.010397
where:
bonds (distance) C4'-P energy: -25.752
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -27.775
flat angles P-C4'-P energy: -20.707
tors. eta vs tors. theta energy: -34.786
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: 3, replica: 2
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -398.659082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.659082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.231921 (E_RNA)
where:
Base-Base interactions energy: -272.631
where: short stacking energy: -112.416
Base-Backbone interact. energy: -0.677
local terms energy: -128.924303
where:
bonds (distance) C4'-P energy: -23.155
bonds (distance) P-C4' energy: -26.251
flat angles C4'-P-C4' energy: -29.996
flat angles P-C4'-P energy: -19.201
tors. eta vs tors. theta energy: -30.320
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: 4, replica: 3
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -378.202333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.202333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.489999 (E_RNA)
where:
Base-Base interactions energy: -254.643
where: short stacking energy: -107.400
Base-Backbone interact. energy: -0.039
local terms energy: -124.807189
where:
bonds (distance) C4'-P energy: -26.282
bonds (distance) P-C4' energy: -20.499
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -18.696
tors. eta vs tors. theta energy: -29.020
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -311.564235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.564235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.055479 (E_RNA)
where:
Base-Base interactions energy: -200.346
where: short stacking energy: -86.721
Base-Backbone interact. energy: 0.169
local terms energy: -111.878392
where:
bonds (distance) C4'-P energy: -26.406
bonds (distance) P-C4' energy: -29.808
flat angles C4'-P-C4' energy: -23.045
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -14.230
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -304.747371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.747371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.331887 (E_RNA)
where:
Base-Base interactions energy: -202.138
where: short stacking energy: -92.754
Base-Backbone interact. energy: -0.266
local terms energy: -103.928378
where:
bonds (distance) C4'-P energy: -21.694
bonds (distance) P-C4' energy: -25.090
flat angles C4'-P-C4' energy: -18.615
flat angles P-C4'-P energy: -16.909
tors. eta vs tors. theta energy: -21.621
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -299.697645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.697645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.056970 (E_RNA)
where:
Base-Base interactions energy: -193.473
where: short stacking energy: -81.747
Base-Backbone interact. energy: -1.576
local terms energy: -106.008091
where:
bonds (distance) C4'-P energy: -22.348
bonds (distance) P-C4' energy: -21.503
flat angles C4'-P-C4' energy: -26.899
flat angles P-C4'-P energy: -16.971
tors. eta vs tors. theta energy: -18.287
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: 8, replica: 5
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -258.723915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.723915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.266273 (E_RNA)
where:
Base-Base interactions energy: -179.850
where: short stacking energy: -77.762
Base-Backbone interact. energy: 1.597
local terms energy: -85.012832
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -22.838
flat angles C4'-P-C4' energy: -26.163
flat angles P-C4'-P energy: -8.854
tors. eta vs tors. theta energy: -6.602
Dist. restrs. and SS energy: 4.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -474.615500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.615500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.754434 (E_RNA)
where:
Base-Base interactions energy: -337.403
where: short stacking energy: -137.038
Base-Backbone interact. energy: -0.495
local terms energy: -138.856425
where:
bonds (distance) C4'-P energy: -27.880
bonds (distance) P-C4' energy: -29.996
flat angles C4'-P-C4' energy: -30.697
flat angles P-C4'-P energy: -17.301
tors. eta vs tors. theta energy: -32.983
Dist. restrs. and SS energy: 2.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -452.463582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.463582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.750243 (E_RNA)
where:
Base-Base interactions energy: -311.059
where: short stacking energy: -133.818
Base-Backbone interact. energy: -0.270
local terms energy: -143.420673
where:
bonds (distance) C4'-P energy: -24.636
bonds (distance) P-C4' energy: -29.641
flat angles C4'-P-C4' energy: -30.773
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -36.181
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: 3, replica: 2
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -407.713264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.713264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.919486 (E_RNA)
where:
Base-Base interactions energy: -278.298
where: short stacking energy: -116.483
Base-Backbone interact. energy: -0.551
local terms energy: -131.070774
where:
bonds (distance) C4'-P energy: -23.668
bonds (distance) P-C4' energy: -28.173
flat angles C4'-P-C4' energy: -28.159
flat angles P-C4'-P energy: -17.632
tors. eta vs tors. theta energy: -33.439
Dist. restrs. and SS energy: 2.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -382.829830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.829830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.948303 (E_RNA)
where:
Base-Base interactions energy: -264.619
where: short stacking energy: -107.820
Base-Backbone interact. energy: -0.114
local terms energy: -120.214838
where:
bonds (distance) C4'-P energy: -24.523
bonds (distance) P-C4' energy: -25.534
flat angles C4'-P-C4' energy: -16.530
flat angles P-C4'-P energy: -22.010
tors. eta vs tors. theta energy: -31.618
Dist. restrs. and SS energy: 2.118 (S_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: 214
Temperature: 1.157143
Total energy: -316.677462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.677462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.107703 (E_RNA)
where:
Base-Base interactions energy: -215.356
where: short stacking energy: -92.291
Base-Backbone interact. energy: -1.093
local terms energy: -102.658068
where:
bonds (distance) C4'-P energy: -26.256
bonds (distance) P-C4' energy: -25.692
flat angles C4'-P-C4' energy: -23.982
flat angles P-C4'-P energy: -5.786
tors. eta vs tors. theta energy: -20.942
Dist. restrs. and SS energy: 2.430 (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: 6
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -277.018109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.018109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.412063 (E_RNA)
where:
Base-Base interactions energy: -182.018
where: short stacking energy: -74.455
Base-Backbone interact. energy: -0.596
local terms energy: -96.053746
where:
bonds (distance) C4'-P energy: -25.414
bonds (distance) P-C4' energy: -22.608
flat angles C4'-P-C4' energy: -24.245
flat angles P-C4'-P energy: -8.477
tors. eta vs tors. theta energy: -15.311
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -295.077364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.077364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.812531 (E_RNA)
where:
Base-Base interactions energy: -187.118
where: short stacking energy: -78.780
Base-Backbone interact. energy: -1.229
local terms energy: -109.465566
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -26.614
flat angles C4'-P-C4' energy: -24.765
flat angles P-C4'-P energy: -16.838
tors. eta vs tors. theta energy: -15.655
Dist. restrs. and SS energy: 2.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -265.270867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.270867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.461374 (E_RNA)
where:
Base-Base interactions energy: -172.049
where: short stacking energy: -71.431
Base-Backbone interact. energy: -1.424
local terms energy: -94.988748
where:
bonds (distance) C4'-P energy: -21.070
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -13.821
flat angles P-C4'-P energy: -12.838
tors. eta vs tors. theta energy: -18.289
Dist. restrs. and SS energy: 3.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -466.329175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.329175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.331634 (E_RNA)
where:
Base-Base interactions energy: -331.544
where: short stacking energy: -138.763
Base-Backbone interact. energy: 2.474
local terms energy: -139.261265
where:
bonds (distance) C4'-P energy: -25.769
bonds (distance) P-C4' energy: -23.752
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -19.567
tors. eta vs tors. theta energy: -37.428
Dist. restrs. and SS energy: 2.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -415.760330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.760330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.223452 (E_RNA)
where:
Base-Base interactions energy: -294.559
where: short stacking energy: -128.794
Base-Backbone interact. energy: -0.624
local terms energy: -123.039948
where:
bonds (distance) C4'-P energy: -23.559
bonds (distance) P-C4' energy: -22.903
flat angles C4'-P-C4' energy: -25.546
flat angles P-C4'-P energy: -18.208
tors. eta vs tors. theta energy: -32.824
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: 3, replica: 2
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -406.755068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.755068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.784416 (E_RNA)
where:
Base-Base interactions energy: -275.930
where: short stacking energy: -103.132
Base-Backbone interact. energy: -1.120
local terms energy: -131.084472
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -29.632
flat angles C4'-P-C4' energy: -25.958
flat angles P-C4'-P energy: -20.646
tors. eta vs tors. theta energy: -30.030
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -402.310840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.310840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.128567 (E_RNA)
where:
Base-Base interactions energy: -284.910
where: short stacking energy: -121.122
Base-Backbone interact. energy: -0.663
local terms energy: -124.556050
where:
bonds (distance) C4'-P energy: -22.340
bonds (distance) P-C4' energy: -25.131
flat angles C4'-P-C4' energy: -28.932
flat angles P-C4'-P energy: -16.909
tors. eta vs tors. theta energy: -31.244
Dist. restrs. and SS energy: 7.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -317.904147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.904147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.169185 (E_RNA)
where:
Base-Base interactions energy: -208.996
where: short stacking energy: -88.741
Base-Backbone interact. energy: -1.073
local terms energy: -110.100118
where:
bonds (distance) C4'-P energy: -21.843
bonds (distance) P-C4' energy: -24.658
flat angles C4'-P-C4' energy: -20.412
flat angles P-C4'-P energy: -19.409
tors. eta vs tors. theta energy: -23.778
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: 6, replica: 7
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -312.550008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.550008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.375149 (E_RNA)
where:
Base-Base interactions energy: -205.926
where: short stacking energy: -92.002
Base-Backbone interact. energy: -0.122
local terms energy: -108.327574
where:
bonds (distance) C4'-P energy: -22.116
bonds (distance) P-C4' energy: -23.997
flat angles C4'-P-C4' energy: -23.456
flat angles P-C4'-P energy: -17.878
tors. eta vs tors. theta energy: -20.881
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: 7, replica: 6
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -276.349950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.349950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.585547 (E_RNA)
where:
Base-Base interactions energy: -181.722
where: short stacking energy: -72.518
Base-Backbone interact. energy: -0.149
local terms energy: -95.878485
where:
bonds (distance) C4'-P energy: -22.451
bonds (distance) P-C4' energy: -26.109
flat angles C4'-P-C4' energy: -18.832
flat angles P-C4'-P energy: -14.705
tors. eta vs tors. theta energy: -13.782
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -275.469327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.469327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.740039 (E_RNA)
where:
Base-Base interactions energy: -184.521
where: short stacking energy: -80.777
Base-Backbone interact. energy: 0.335
local terms energy: -94.553452
where:
bonds (distance) C4'-P energy: -25.598
bonds (distance) P-C4' energy: -11.877
flat angles C4'-P-C4' energy: -26.869
flat angles P-C4'-P energy: -17.014
tors. eta vs tors. theta energy: -13.194
Dist. restrs. and SS energy: 3.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -481.275302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.275302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.148723 (E_RNA)
where:
Base-Base interactions energy: -337.482
where: short stacking energy: -138.060
Base-Backbone interact. energy: -0.096
local terms energy: -145.570388
where:
bonds (distance) C4'-P energy: -28.472
bonds (distance) P-C4' energy: -30.815
flat angles C4'-P-C4' energy: -29.850
flat angles P-C4'-P energy: -18.479
tors. eta vs tors. theta energy: -37.954
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -434.143811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.143811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.208372 (E_RNA)
where:
Base-Base interactions energy: -305.616
where: short stacking energy: -130.954
Base-Backbone interact. energy: -0.441
local terms energy: -130.151543
where:
bonds (distance) C4'-P energy: -22.185
bonds (distance) P-C4' energy: -31.387
flat angles C4'-P-C4' energy: -24.258
flat angles P-C4'-P energy: -15.124
tors. eta vs tors. theta energy: -37.198
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -415.844352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.844352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.804305 (E_RNA)
where:
Base-Base interactions energy: -277.638
where: short stacking energy: -125.665
Base-Backbone interact. energy: 1.374
local terms energy: -145.540558
where:
bonds (distance) C4'-P energy: -30.044
bonds (distance) P-C4' energy: -28.179
flat angles C4'-P-C4' energy: -30.865
flat angles P-C4'-P energy: -19.672
tors. eta vs tors. theta energy: -36.780
Dist. restrs. and SS energy: 5.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -402.091730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.091730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.333523 (E_RNA)
where:
Base-Base interactions energy: -271.878
where: short stacking energy: -113.507
Base-Backbone interact. energy: -0.288
local terms energy: -134.167542
where:
bonds (distance) C4'-P energy: -29.521
bonds (distance) P-C4' energy: -29.429
flat angles C4'-P-C4' energy: -22.914
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -31.918
Dist. restrs. and SS energy: 4.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -326.897775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.897775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.455429 (E_RNA)
where:
Base-Base interactions energy: -214.853
where: short stacking energy: -86.315
Base-Backbone interact. energy: -0.977
local terms energy: -116.625756
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -24.273
flat angles C4'-P-C4' energy: -24.162
flat angles P-C4'-P energy: -19.771
tors. eta vs tors. theta energy: -20.072
Dist. restrs. and SS energy: 5.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -316.308740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.308740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.478486 (E_RNA)
where:
Base-Base interactions energy: -201.095
where: short stacking energy: -98.216
Base-Backbone interact. energy: -0.197
local terms energy: -116.186876
where:
bonds (distance) C4'-P energy: -19.252
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -22.024
flat angles P-C4'-P energy: -17.870
tors. eta vs tors. theta energy: -28.129
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: 7, replica: 5
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -275.538795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.538795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.681740 (E_RNA)
where:
Base-Base interactions energy: -186.983
where: short stacking energy: -87.896
Base-Backbone interact. energy: -0.238
local terms energy: -91.460770
where:
bonds (distance) C4'-P energy: -21.491
bonds (distance) P-C4' energy: -22.685
flat angles C4'-P-C4' energy: -24.214
flat angles P-C4'-P energy: -9.722
tors. eta vs tors. theta energy: -13.350
Dist. restrs. and SS energy: 3.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -285.241304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.241304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.608638 (E_RNA)
where:
Base-Base interactions energy: -188.082
where: short stacking energy: -80.973
Base-Backbone interact. energy: -0.130
local terms energy: -101.009830
where:
bonds (distance) C4'-P energy: -18.763
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -25.433
flat angles P-C4'-P energy: -17.368
tors. eta vs tors. theta energy: -19.756
Dist. restrs. and SS energy: 3.367 (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: 217
Temperature: 0.900000
Total energy: -474.399359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.399359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.942631 (E_RNA)
where:
Base-Base interactions energy: -324.083
where: short stacking energy: -134.045
Base-Backbone interact. energy: -0.255
local terms energy: -152.603873
where:
bonds (distance) C4'-P energy: -29.262
bonds (distance) P-C4' energy: -31.167
flat angles C4'-P-C4' energy: -31.983
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -36.947
Dist. restrs. and SS energy: 2.543 (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: 4
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -454.224251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.224251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.285885 (E_RNA)
where:
Base-Base interactions energy: -313.289
where: short stacking energy: -136.670
Base-Backbone interact. energy: -0.427
local terms energy: -142.569912
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -28.491
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -20.054
tors. eta vs tors. theta energy: -39.723
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: 3, replica: 3
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -410.815393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.815393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.612494 (E_RNA)
where:
Base-Base interactions energy: -282.737
where: short stacking energy: -123.107
Base-Backbone interact. energy: -0.006
local terms energy: -134.869619
where:
bonds (distance) C4'-P energy: -21.642
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -29.180
flat angles P-C4'-P energy: -21.594
tors. eta vs tors. theta energy: -35.804
Dist. restrs. and SS energy: 6.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -389.814496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.814496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.606986 (E_RNA)
where:
Base-Base interactions energy: -264.857
where: short stacking energy: -109.628
Base-Backbone interact. energy: -2.562
local terms energy: -124.188088
where:
bonds (distance) C4'-P energy: -22.812
bonds (distance) P-C4' energy: -26.708
flat angles C4'-P-C4' energy: -26.557
flat angles P-C4'-P energy: -19.459
tors. eta vs tors. theta energy: -28.651
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -333.857745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.857745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.927049 (E_RNA)
where:
Base-Base interactions energy: -230.671
where: short stacking energy: -85.122
Base-Backbone interact. energy: -0.726
local terms energy: -104.530140
where:
bonds (distance) C4'-P energy: -23.064
bonds (distance) P-C4' energy: -27.411
flat angles C4'-P-C4' energy: -23.162
flat angles P-C4'-P energy: -15.161
tors. eta vs tors. theta energy: -15.732
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -314.965891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.965891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.445249 (E_RNA)
where:
Base-Base interactions energy: -210.466
where: short stacking energy: -102.999
Base-Backbone interact. energy: -0.238
local terms energy: -104.741122
where:
bonds (distance) C4'-P energy: -17.104
bonds (distance) P-C4' energy: -18.540
flat angles C4'-P-C4' energy: -22.990
flat angles P-C4'-P energy: -20.433
tors. eta vs tors. theta energy: -25.674
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -284.443253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.443253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.857209 (E_RNA)
where:
Base-Base interactions energy: -182.749
where: short stacking energy: -73.297
Base-Backbone interact. energy: -0.296
local terms energy: -103.811491
where:
bonds (distance) C4'-P energy: -19.473
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -29.518
flat angles P-C4'-P energy: -15.851
tors. eta vs tors. theta energy: -10.883
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: 8, replica: 6
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -264.906149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.906149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.583497 (E_RNA)
where:
Base-Base interactions energy: -164.899
where: short stacking energy: -70.764
Base-Backbone interact. energy: -0.460
local terms energy: -101.224461
where:
bonds (distance) C4'-P energy: -27.005
bonds (distance) P-C4' energy: -20.620
flat angles C4'-P-C4' energy: -20.520
flat angles P-C4'-P energy: -16.215
tors. eta vs tors. theta energy: -16.864
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: 1, replica: 1
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -468.895803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.895803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.503216 (E_RNA)
where:
Base-Base interactions energy: -335.943
where: short stacking energy: -129.350
Base-Backbone interact. energy: -0.689
local terms energy: -134.871516
where:
bonds (distance) C4'-P energy: -29.172
bonds (distance) P-C4' energy: -26.851
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -14.478
tors. eta vs tors. theta energy: -35.330
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: 2, replica: 4
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -449.087933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.087933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.209651 (E_RNA)
where:
Base-Base interactions energy: -318.197
where: short stacking energy: -140.736
Base-Backbone interact. energy: -0.184
local terms energy: -132.828784
where:
bonds (distance) C4'-P energy: -22.474
bonds (distance) P-C4' energy: -22.224
flat angles C4'-P-C4' energy: -31.415
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -38.901
Dist. restrs. and SS energy: 2.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -419.499547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.499547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.539452 (E_RNA)
where:
Base-Base interactions energy: -280.688
where: short stacking energy: -121.358
Base-Backbone interact. energy: -0.446
local terms energy: -141.404949
where:
bonds (distance) C4'-P energy: -29.760
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -32.838
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -28.792
Dist. restrs. and SS energy: 3.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -383.732476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.732476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.937927 (E_RNA)
where:
Base-Base interactions energy: -268.908
where: short stacking energy: -117.497
Base-Backbone interact. energy: -0.125
local terms energy: -125.904154
where:
bonds (distance) C4'-P energy: -26.386
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -27.499
Dist. restrs. and SS energy: 11.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -317.209736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.209736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.612772 (E_RNA)
where:
Base-Base interactions energy: -217.109
where: short stacking energy: -84.274
Base-Backbone interact. energy: -0.612
local terms energy: -101.891217
where:
bonds (distance) C4'-P energy: -25.218
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -23.363
flat angles P-C4'-P energy: -12.182
tors. eta vs tors. theta energy: -15.821
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -302.085951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.085951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.624667 (E_RNA)
where:
Base-Base interactions energy: -188.955
where: short stacking energy: -91.275
Base-Backbone interact. energy: -0.165
local terms energy: -115.504815
where:
bonds (distance) C4'-P energy: -26.079
bonds (distance) P-C4' energy: -23.990
flat angles C4'-P-C4' energy: -25.157
flat angles P-C4'-P energy: -17.653
tors. eta vs tors. theta energy: -22.627
Dist. restrs. and SS energy: 2.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -277.045976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.045976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.468508 (E_RNA)
where:
Base-Base interactions energy: -192.541
where: short stacking energy: -84.478
Base-Backbone interact. energy: 1.848
local terms energy: -90.775801
where:
bonds (distance) C4'-P energy: -20.916
bonds (distance) P-C4' energy: -24.116
flat angles C4'-P-C4' energy: -22.234
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -9.003
Dist. restrs. and SS energy: 4.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -293.838347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.838347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.053495 (E_RNA)
where:
Base-Base interactions energy: -190.544
where: short stacking energy: -84.343
Base-Backbone interact. energy: 0.095
local terms energy: -104.604087
where:
bonds (distance) C4'-P energy: -28.762
bonds (distance) P-C4' energy: -22.780
flat angles C4'-P-C4' energy: -26.987
flat angles P-C4'-P energy: -9.584
tors. eta vs tors. theta energy: -16.492
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: 1, replica: 1
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -466.553119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.553119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.145332 (E_RNA)
where:
Base-Base interactions energy: -329.510
where: short stacking energy: -132.828
Base-Backbone interact. energy: -0.321
local terms energy: -139.314055
where:
bonds (distance) C4'-P energy: -27.834
bonds (distance) P-C4' energy: -31.664
flat angles C4'-P-C4' energy: -26.419
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -35.410
Dist. restrs. and SS energy: 2.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -457.859961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.859961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.243916 (E_RNA)
where:
Base-Base interactions energy: -311.754
where: short stacking energy: -134.926
Base-Backbone interact. energy: -0.827
local terms energy: -148.663116
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -31.513
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -18.395
tors. eta vs tors. theta energy: -38.273
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: 3, replica: 2
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -402.802228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.802228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.350948 (E_RNA)
where:
Base-Base interactions energy: -284.825
where: short stacking energy: -122.042
Base-Backbone interact. energy: -0.235
local terms energy: -121.290553
where:
bonds (distance) C4'-P energy: -18.231
bonds (distance) P-C4' energy: -28.420
flat angles C4'-P-C4' energy: -24.179
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -29.504
Dist. restrs. and SS energy: 3.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -410.822798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.822798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.080765 (E_RNA)
where:
Base-Base interactions energy: -288.910
where: short stacking energy: -128.837
Base-Backbone interact. energy: 0.663
local terms energy: -130.142104
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -31.150
flat angles P-C4'-P energy: -22.187
tors. eta vs tors. theta energy: -28.382
Dist. restrs. and SS energy: 7.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -313.413551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.413551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.460870 (E_RNA)
where:
Base-Base interactions energy: -217.586
where: short stacking energy: -90.287
Base-Backbone interact. energy: -1.214
local terms energy: -99.661675
where:
bonds (distance) C4'-P energy: -19.283
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -21.872
flat angles P-C4'-P energy: -11.074
tors. eta vs tors. theta energy: -17.029
Dist. restrs. and SS energy: 5.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -277.399155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.399155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.910291 (E_RNA)
where:
Base-Base interactions energy: -183.875
where: short stacking energy: -79.881
Base-Backbone interact. energy: -0.108
local terms energy: -98.927109
where:
bonds (distance) C4'-P energy: -24.972
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -23.487
flat angles P-C4'-P energy: -14.492
tors. eta vs tors. theta energy: -12.982
Dist. restrs. and SS energy: 5.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -287.325177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.325177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.611305 (E_RNA)
where:
Base-Base interactions energy: -179.710
where: short stacking energy: -73.267
Base-Backbone interact. energy: -0.312
local terms energy: -111.589495
where:
bonds (distance) C4'-P energy: -24.714
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -26.977
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -13.110
Dist. restrs. and SS energy: 4.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -262.446141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.446141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.825207 (E_RNA)
where:
Base-Base interactions energy: -174.307
where: short stacking energy: -79.793
Base-Backbone interact. energy: 2.513
local terms energy: -92.897098
where:
bonds (distance) C4'-P energy: -20.820
bonds (distance) P-C4' energy: -17.695
flat angles C4'-P-C4' energy: -21.758
flat angles P-C4'-P energy: -15.637
tors. eta vs tors. theta energy: -16.986
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -464.692593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.692593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.608534 (E_RNA)
where:
Base-Base interactions energy: -327.146
where: short stacking energy: -129.014
Base-Backbone interact. energy: -0.546
local terms energy: -138.916245
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -24.031
flat angles C4'-P-C4' energy: -32.553
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -34.410
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: 2, replica: 4
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -441.920031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.920031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.648456 (E_RNA)
where:
Base-Base interactions energy: -306.732
where: short stacking energy: -132.060
Base-Backbone interact. energy: 1.480
local terms energy: -138.396591
where:
bonds (distance) C4'-P energy: -24.099
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -29.595
flat angles P-C4'-P energy: -20.024
tors. eta vs tors. theta energy: -36.699
Dist. restrs. and SS energy: 1.728 (S_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: -414.221171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.221171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.282629 (E_RNA)
where:
Base-Base interactions energy: -285.126
where: short stacking energy: -120.691
Base-Backbone interact. energy: -0.341
local terms energy: -135.815189
where:
bonds (distance) C4'-P energy: -24.137
bonds (distance) P-C4' energy: -26.267
flat angles C4'-P-C4' energy: -29.357
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -34.204
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: 4, replica: 2
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -406.654456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.654456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.352776 (E_RNA)
where:
Base-Base interactions energy: -286.268
where: short stacking energy: -115.623
Base-Backbone interact. energy: 0.162
local terms energy: -126.441958
where:
bonds (distance) C4'-P energy: -22.889
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -30.388
flat angles P-C4'-P energy: -20.994
tors. eta vs tors. theta energy: -31.790
Dist. restrs. and SS energy: 5.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -311.964061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.964061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.039992 (E_RNA)
where:
Base-Base interactions energy: -214.006
where: short stacking energy: -86.648
Base-Backbone interact. energy: 0.253
local terms energy: -100.286494
where:
bonds (distance) C4'-P energy: -21.378
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -22.678
flat angles P-C4'-P energy: -13.311
tors. eta vs tors. theta energy: -13.049
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -301.222217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.222217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.106704 (E_RNA)
where:
Base-Base interactions energy: -196.169
where: short stacking energy: -95.813
Base-Backbone interact. energy: -0.112
local terms energy: -106.825094
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -27.729
flat angles C4'-P-C4' energy: -26.066
flat angles P-C4'-P energy: -9.222
tors. eta vs tors. theta energy: -19.092
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: 7, replica: 7
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -291.905528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.905528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.338694 (E_RNA)
where:
Base-Base interactions energy: -182.686
where: short stacking energy: -73.846
Base-Backbone interact. energy: -1.815
local terms energy: -109.837885
where:
bonds (distance) C4'-P energy: -21.451
bonds (distance) P-C4' energy: -32.355
flat angles C4'-P-C4' energy: -24.354
flat angles P-C4'-P energy: -20.494
tors. eta vs tors. theta energy: -11.185
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: 8, replica: 6
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -266.464619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.464619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.049367 (E_RNA)
where:
Base-Base interactions energy: -182.681
where: short stacking energy: -83.742
Base-Backbone interact. energy: -0.396
local terms energy: -87.972177
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -25.289
flat angles C4'-P-C4' energy: -20.479
flat angles P-C4'-P energy: -9.304
tors. eta vs tors. theta energy: -15.619
Dist. restrs. and SS energy: 4.585 (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: 221
Temperature: 0.900000
Total energy: -479.091112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.091112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.117854 (E_RNA)
where:
Base-Base interactions energy: -334.985
where: short stacking energy: -140.738
Base-Backbone interact. energy: -0.624
local terms energy: -145.509036
where:
bonds (distance) C4'-P energy: -29.793
bonds (distance) P-C4' energy: -25.922
flat angles C4'-P-C4' energy: -31.514
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -36.640
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -445.325690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.325690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.412532 (E_RNA)
where:
Base-Base interactions energy: -294.641
where: short stacking energy: -121.038
Base-Backbone interact. energy: 0.111
local terms energy: -151.882238
where:
bonds (distance) C4'-P energy: -26.046
bonds (distance) P-C4' energy: -33.537
flat angles C4'-P-C4' energy: -30.169
flat angles P-C4'-P energy: -25.539
tors. eta vs tors. theta energy: -36.590
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -411.343335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.343335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.736912 (E_RNA)
where:
Base-Base interactions energy: -288.539
where: short stacking energy: -122.835
Base-Backbone interact. energy: -0.188
local terms energy: -129.009673
where:
bonds (distance) C4'-P energy: -24.481
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -17.066
tors. eta vs tors. theta energy: -32.402
Dist. restrs. and SS energy: 6.394 (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: 2
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -381.334481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.334481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.334130 (E_RNA)
where:
Base-Base interactions energy: -259.337
where: short stacking energy: -108.520
Base-Backbone interact. energy: 0.727
local terms energy: -125.724459
where:
bonds (distance) C4'-P energy: -30.157
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -22.769
flat angles P-C4'-P energy: -17.351
tors. eta vs tors. theta energy: -29.152
Dist. restrs. and SS energy: 3.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -322.064485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.064485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.827618 (E_RNA)
where:
Base-Base interactions energy: -219.245
where: short stacking energy: -92.376
Base-Backbone interact. energy: 0.993
local terms energy: -106.575023
where:
bonds (distance) C4'-P energy: -26.484
bonds (distance) P-C4' energy: -24.818
flat angles C4'-P-C4' energy: -24.807
flat angles P-C4'-P energy: -14.759
tors. eta vs tors. theta energy: -15.706
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: 6, replica: 7
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -291.871887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.871887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.788118 (E_RNA)
where:
Base-Base interactions energy: -187.285
where: short stacking energy: -75.173
Base-Backbone interact. energy: -0.887
local terms energy: -106.616743
where:
bonds (distance) C4'-P energy: -23.836
bonds (distance) P-C4' energy: -27.686
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -14.685
tors. eta vs tors. theta energy: -12.586
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -308.125802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.125802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.936643 (E_RNA)
where:
Base-Base interactions energy: -212.339
where: short stacking energy: -91.267
Base-Backbone interact. energy: -0.322
local terms energy: -100.275678
where:
bonds (distance) C4'-P energy: -15.173
bonds (distance) P-C4' energy: -22.997
flat angles C4'-P-C4' energy: -25.296
flat angles P-C4'-P energy: -12.968
tors. eta vs tors. theta energy: -23.842
Dist. restrs. and SS energy: 4.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -268.592530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.592530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.796595 (E_RNA)
where:
Base-Base interactions energy: -179.548
where: short stacking energy: -75.629
Base-Backbone interact. energy: -0.910
local terms energy: -90.338028
where:
bonds (distance) C4'-P energy: -19.731
bonds (distance) P-C4' energy: -27.981
flat angles C4'-P-C4' energy: -21.388
flat angles P-C4'-P energy: -8.273
tors. eta vs tors. theta energy: -12.966
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -472.574497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.574497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.796659 (E_RNA)
where:
Base-Base interactions energy: -341.009
where: short stacking energy: -135.894
Base-Backbone interact. energy: -1.726
local terms energy: -132.062087
where:
bonds (distance) C4'-P energy: -24.766
bonds (distance) P-C4' energy: -28.205
flat angles C4'-P-C4' energy: -21.011
flat angles P-C4'-P energy: -22.064
tors. eta vs tors. theta energy: -36.015
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -436.266907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.266907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.636605 (E_RNA)
where:
Base-Base interactions energy: -303.813
where: short stacking energy: -131.667
Base-Backbone interact. energy: 0.404
local terms energy: -134.293843
where:
bonds (distance) C4'-P energy: -19.321
bonds (distance) P-C4' energy: -29.674
flat angles C4'-P-C4' energy: -32.318
flat angles P-C4'-P energy: -16.179
tors. eta vs tors. theta energy: -36.802
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -423.843951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.843951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.675931 (E_RNA)
where:
Base-Base interactions energy: -298.060
where: short stacking energy: -125.711
Base-Backbone interact. energy: -0.749
local terms energy: -129.866608
where:
bonds (distance) C4'-P energy: -19.989
bonds (distance) P-C4' energy: -27.780
flat angles C4'-P-C4' energy: -28.820
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -30.536
Dist. restrs. and SS energy: 4.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -398.069071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.069071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.602854 (E_RNA)
where:
Base-Base interactions energy: -267.471
where: short stacking energy: -107.403
Base-Backbone interact. energy: -1.030
local terms energy: -131.102642
where:
bonds (distance) C4'-P energy: -29.002
bonds (distance) P-C4' energy: -26.111
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -20.158
tors. eta vs tors. theta energy: -25.005
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -316.884092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.884092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.832120 (E_RNA)
where:
Base-Base interactions energy: -217.923
where: short stacking energy: -94.748
Base-Backbone interact. energy: 0.556
local terms energy: -103.465640
where:
bonds (distance) C4'-P energy: -15.098
bonds (distance) P-C4' energy: -21.980
flat angles C4'-P-C4' energy: -27.419
flat angles P-C4'-P energy: -14.331
tors. eta vs tors. theta energy: -24.637
Dist. restrs. and SS energy: 3.948 (S_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: 222
Temperature: 1.221429
Total energy: -302.616639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.616639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.961351 (E_RNA)
where:
Base-Base interactions energy: -209.310
where: short stacking energy: -91.766
Base-Backbone interact. energy: 1.028
local terms energy: -98.679113
where:
bonds (distance) C4'-P energy: -28.165
bonds (distance) P-C4' energy: -22.576
flat angles C4'-P-C4' energy: -19.907
flat angles P-C4'-P energy: -10.785
tors. eta vs tors. theta energy: -17.246
Dist. restrs. and SS energy: 4.345 (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: 6
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -281.626908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.626908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.822240 (E_RNA)
where:
Base-Base interactions energy: -184.174
where: short stacking energy: -81.071
Base-Backbone interact. energy: -1.127
local terms energy: -99.521165
where:
bonds (distance) C4'-P energy: -26.138
bonds (distance) P-C4' energy: -22.262
flat angles C4'-P-C4' energy: -25.156
flat angles P-C4'-P energy: -12.222
tors. eta vs tors. theta energy: -13.743
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: 8, replica: 5
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -276.158035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.158035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.365664 (E_RNA)
where:
Base-Base interactions energy: -178.244
where: short stacking energy: -78.301
Base-Backbone interact. energy: -0.301
local terms energy: -99.820205
where:
bonds (distance) C4'-P energy: -11.216
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -23.527
flat angles P-C4'-P energy: -19.078
tors. eta vs tors. theta energy: -15.835
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -465.196511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.196511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.452261 (E_RNA)
where:
Base-Base interactions energy: -329.094
where: short stacking energy: -137.470
Base-Backbone interact. energy: -0.338
local terms energy: -138.019481
where:
bonds (distance) C4'-P energy: -30.007
bonds (distance) P-C4' energy: -29.898
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -15.118
tors. eta vs tors. theta energy: -31.194
Dist. restrs. and SS energy: 2.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -458.221415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.221415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.352532 (E_RNA)
where:
Base-Base interactions energy: -315.760
where: short stacking energy: -131.425
Base-Backbone interact. energy: -0.014
local terms energy: -143.578901
where:
bonds (distance) C4'-P energy: -26.370
bonds (distance) P-C4' energy: -28.146
flat angles C4'-P-C4' energy: -29.158
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -37.336
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: 3, replica: 3
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -400.041399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.041399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.592118 (E_RNA)
where:
Base-Base interactions energy: -278.234
where: short stacking energy: -119.805
Base-Backbone interact. energy: -0.099
local terms energy: -129.259080
where:
bonds (distance) C4'-P energy: -24.556
bonds (distance) P-C4' energy: -26.013
flat angles C4'-P-C4' energy: -28.224
flat angles P-C4'-P energy: -21.002
tors. eta vs tors. theta energy: -29.464
Dist. restrs. and SS energy: 7.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -396.939362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.939362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.319709 (E_RNA)
where:
Base-Base interactions energy: -266.941
where: short stacking energy: -112.101
Base-Backbone interact. energy: -0.482
local terms energy: -131.896721
where:
bonds (distance) C4'-P energy: -24.825
bonds (distance) P-C4' energy: -31.318
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -27.420
Dist. restrs. and SS energy: 2.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -318.367711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.367711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.716203 (E_RNA)
where:
Base-Base interactions energy: -214.494
where: short stacking energy: -93.826
Base-Backbone interact. energy: 0.094
local terms energy: -106.316101
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -21.089
flat angles C4'-P-C4' energy: -28.419
flat angles P-C4'-P energy: -9.599
tors. eta vs tors. theta energy: -21.392
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: 6, replica: 8
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -316.197228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.197228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.817964 (E_RNA)
where:
Base-Base interactions energy: -195.356
where: short stacking energy: -87.186
Base-Backbone interact. energy: -1.057
local terms energy: -125.308286
where:
bonds (distance) C4'-P energy: -22.485
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -29.003
flat angles P-C4'-P energy: -18.327
tors. eta vs tors. theta energy: -25.504
Dist. restrs. and SS energy: 2.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.904 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -291.710428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.710428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.787863 (E_RNA)
where:
Base-Base interactions energy: -187.604
where: short stacking energy: -78.533
Base-Backbone interact. energy: -0.685
local terms energy: -108.499058
where:
bonds (distance) C4'-P energy: -21.726
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -31.960
flat angles P-C4'-P energy: -14.346
tors. eta vs tors. theta energy: -11.496
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: 8, replica: 5
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -279.174604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.174604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.490104 (E_RNA)
where:
Base-Base interactions energy: -179.506
where: short stacking energy: -71.899
Base-Backbone interact. energy: -0.331
local terms energy: -100.652836
where:
bonds (distance) C4'-P energy: -18.548
bonds (distance) P-C4' energy: -25.282
flat angles C4'-P-C4' energy: -26.191
flat angles P-C4'-P energy: -11.189
tors. eta vs tors. theta energy: -19.443
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -450.762672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.762672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.836998 (E_RNA)
where:
Base-Base interactions energy: -324.513
where: short stacking energy: -121.836
Base-Backbone interact. energy: -0.494
local terms energy: -127.829789
where:
bonds (distance) C4'-P energy: -29.966
bonds (distance) P-C4' energy: -21.127
flat angles C4'-P-C4' energy: -26.141
flat angles P-C4'-P energy: -16.764
tors. eta vs tors. theta energy: -33.833
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: 224
Temperature: 0.964286
Total energy: -429.621358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.621358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.519448 (E_RNA)
where:
Base-Base interactions energy: -304.252
where: short stacking energy: -126.634
Base-Backbone interact. energy: -0.485
local terms energy: -125.782709
where:
bonds (distance) C4'-P energy: -26.374
bonds (distance) P-C4' energy: -23.609
flat angles C4'-P-C4' energy: -23.658
flat angles P-C4'-P energy: -17.242
tors. eta vs tors. theta energy: -34.899
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: 224
Temperature: 1.028571
Total energy: -401.673573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.673573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.401354 (E_RNA)
where:
Base-Base interactions energy: -271.487
where: short stacking energy: -114.360
Base-Backbone interact. energy: 1.799
local terms energy: -133.713006
where:
bonds (distance) C4'-P energy: -21.028
bonds (distance) P-C4' energy: -30.527
flat angles C4'-P-C4' energy: -32.952
flat angles P-C4'-P energy: -19.956
tors. eta vs tors. theta energy: -29.251
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -398.700660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.700660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.227958 (E_RNA)
where:
Base-Base interactions energy: -280.839
where: short stacking energy: -112.915
Base-Backbone interact. energy: -0.423
local terms energy: -125.966338
where:
bonds (distance) C4'-P energy: -20.422
bonds (distance) P-C4' energy: -24.986
flat angles C4'-P-C4' energy: -25.281
flat angles P-C4'-P energy: -21.100
tors. eta vs tors. theta energy: -34.178
Dist. restrs. and SS energy: 8.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -307.950006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.950006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.780178 (E_RNA)
where:
Base-Base interactions energy: -195.852
where: short stacking energy: -82.767
Base-Backbone interact. energy: -1.511
local terms energy: -112.417902
where:
bonds (distance) C4'-P energy: -27.984
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -25.822
flat angles P-C4'-P energy: -13.365
tors. eta vs tors. theta energy: -16.607
Dist. restrs. and SS energy: 1.830 (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: 7
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -298.857067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.857067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.749675 (E_RNA)
where:
Base-Base interactions energy: -189.463
where: short stacking energy: -78.464
Base-Backbone interact. energy: -0.125
local terms energy: -111.161108
where:
bonds (distance) C4'-P energy: -19.628
bonds (distance) P-C4' energy: -31.539
flat angles C4'-P-C4' energy: -25.711
flat angles P-C4'-P energy: -15.496
tors. eta vs tors. theta energy: -18.787
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -286.874734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.874734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.520671 (E_RNA)
where:
Base-Base interactions energy: -180.778
where: short stacking energy: -78.489
Base-Backbone interact. energy: 0.268
local terms energy: -107.010687
where:
bonds (distance) C4'-P energy: -28.881
bonds (distance) P-C4' energy: -18.461
flat angles C4'-P-C4' energy: -25.894
flat angles P-C4'-P energy: -14.109
tors. eta vs tors. theta energy: -19.666
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -264.130106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.130106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.335266 (E_RNA)
where:
Base-Base interactions energy: -181.574
where: short stacking energy: -74.997
Base-Backbone interact. energy: -1.051
local terms energy: -86.709945
where:
bonds (distance) C4'-P energy: -23.360
bonds (distance) P-C4' energy: -19.172
flat angles C4'-P-C4' energy: -23.717
flat angles P-C4'-P energy: -14.793
tors. eta vs tors. theta energy: -5.668
Dist. restrs. and SS energy: 5.205 (S_DIST_RNA)
chem. 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: -470.610542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.610542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.059598 (E_RNA)
where:
Base-Base interactions energy: -327.469
where: short stacking energy: -128.294
Base-Backbone interact. energy: -0.134
local terms energy: -145.456431
where:
bonds (distance) C4'-P energy: -26.973
bonds (distance) P-C4' energy: -31.962
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -19.213
tors. eta vs tors. theta energy: -34.980
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: 2, replica: 4
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -434.283137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.283137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.447484 (E_RNA)
where:
Base-Base interactions energy: -307.660
where: short stacking energy: -135.666
Base-Backbone interact. energy: -0.168
local terms energy: -127.619681
where:
bonds (distance) C4'-P energy: -22.908
bonds (distance) P-C4' energy: -28.180
flat angles C4'-P-C4' energy: -25.691
flat angles P-C4'-P energy: -17.700
tors. eta vs tors. theta energy: -33.141
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -412.031763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.031763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.825830 (E_RNA)
where:
Base-Base interactions energy: -285.723
where: short stacking energy: -121.351
Base-Backbone interact. energy: -0.426
local terms energy: -127.677012
where:
bonds (distance) C4'-P energy: -24.009
bonds (distance) P-C4' energy: -28.734
flat angles C4'-P-C4' energy: -28.413
flat angles P-C4'-P energy: -18.567
tors. eta vs tors. theta energy: -27.953
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: 4, replica: 3
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -402.085402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.085402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.936159 (E_RNA)
where:
Base-Base interactions energy: -285.068
where: short stacking energy: -117.507
Base-Backbone interact. energy: -1.721
local terms energy: -124.528283
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -20.845
flat angles C4'-P-C4' energy: -32.067
flat angles P-C4'-P energy: -14.917
tors. eta vs tors. theta energy: -33.101
Dist. restrs. and SS energy: 8.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -308.194237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.194237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.809490 (E_RNA)
where:
Base-Base interactions energy: -211.948
where: short stacking energy: -80.908
Base-Backbone interact. energy: 1.604
local terms energy: -99.465535
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -31.688
flat angles C4'-P-C4' energy: -19.834
flat angles P-C4'-P energy: -17.914
tors. eta vs tors. theta energy: -14.106
Dist. restrs. and SS energy: 1.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -310.309444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.309444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.695395 (E_RNA)
where:
Base-Base interactions energy: -187.156
where: short stacking energy: -88.779
Base-Backbone interact. energy: -2.160
local terms energy: -123.379470
where:
bonds (distance) C4'-P energy: -23.169
bonds (distance) P-C4' energy: -27.025
flat angles C4'-P-C4' energy: -24.526
flat angles P-C4'-P energy: -19.261
tors. eta vs tors. theta energy: -29.398
Dist. restrs. and SS energy: 2.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -284.556180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.556180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.109747 (E_RNA)
where:
Base-Base interactions energy: -184.868
where: short stacking energy: -74.783
Base-Backbone interact. energy: 2.088
local terms energy: -106.330252
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -27.225
flat angles P-C4'-P energy: -12.695
tors. eta vs tors. theta energy: -17.684
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: 8, replica: 6
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -279.980566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.980566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.576405 (E_RNA)
where:
Base-Base interactions energy: -184.883
where: short stacking energy: -79.531
Base-Backbone interact. energy: -0.858
local terms energy: -96.834774
where:
bonds (distance) C4'-P energy: -19.614
bonds (distance) P-C4' energy: -27.806
flat angles C4'-P-C4' energy: -21.855
flat angles P-C4'-P energy: -13.991
tors. eta vs tors. theta energy: -13.569
Dist. restrs. and SS energy: 2.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -454.105641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.105641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.866600 (E_RNA)
where:
Base-Base interactions energy: -321.987
where: short stacking energy: -130.383
Base-Backbone interact. energy: -0.942
local terms energy: -133.937319
where:
bonds (distance) C4'-P energy: -24.920
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -16.796
tors. eta vs tors. theta energy: -30.461
Dist. restrs. and SS energy: 2.761 (S_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: 226
Temperature: 0.964286
Total energy: -440.122910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.122910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.396647 (E_RNA)
where:
Base-Base interactions energy: -305.195
where: short stacking energy: -133.847
Base-Backbone interact. energy: -0.247
local terms energy: -135.954007
where:
bonds (distance) C4'-P energy: -29.039
bonds (distance) P-C4' energy: -26.111
flat angles C4'-P-C4' energy: -28.006
flat angles P-C4'-P energy: -19.392
tors. eta vs tors. theta energy: -33.406
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -402.752413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.752413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.643134 (E_RNA)
where:
Base-Base interactions energy: -273.838
where: short stacking energy: -115.519
Base-Backbone interact. energy: -0.141
local terms energy: -130.663444
where:
bonds (distance) C4'-P energy: -25.607
bonds (distance) P-C4' energy: -28.815
flat angles C4'-P-C4' energy: -22.094
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -30.895
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -398.089648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.089648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.982100 (E_RNA)
where:
Base-Base interactions energy: -269.023
where: short stacking energy: -125.628
Base-Backbone interact. energy: 1.139
local terms energy: -138.097519
where:
bonds (distance) C4'-P energy: -28.782
bonds (distance) P-C4' energy: -26.711
flat angles C4'-P-C4' energy: -27.155
flat angles P-C4'-P energy: -21.317
tors. eta vs tors. theta energy: -34.133
Dist. restrs. and SS energy: 7.892 (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: 7
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -339.392861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.392861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.767027 (E_RNA)
where:
Base-Base interactions energy: -232.223
where: short stacking energy: -97.946
Base-Backbone interact. energy: -0.277
local terms energy: -111.267072
where:
bonds (distance) C4'-P energy: -25.445
bonds (distance) P-C4' energy: -27.926
flat angles C4'-P-C4' energy: -25.032
flat angles P-C4'-P energy: -9.480
tors. eta vs tors. theta energy: -23.384
Dist. restrs. and SS energy: 4.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -300.161833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.161833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.293776 (E_RNA)
where:
Base-Base interactions energy: -189.897
where: short stacking energy: -89.585
Base-Backbone interact. energy: -0.384
local terms energy: -111.013417
where:
bonds (distance) C4'-P energy: -26.585
bonds (distance) P-C4' energy: -27.416
flat angles C4'-P-C4' energy: -20.003
flat angles P-C4'-P energy: -19.210
tors. eta vs tors. theta energy: -17.799
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: 7, replica: 6
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -292.235604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.235604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.032664 (E_RNA)
where:
Base-Base interactions energy: -187.779
where: short stacking energy: -81.999
Base-Backbone interact. energy: -0.339
local terms energy: -104.914769
where:
bonds (distance) C4'-P energy: -18.365
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -25.589
flat angles P-C4'-P energy: -18.624
tors. eta vs tors. theta energy: -16.941
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -276.678971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.678971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.166990 (E_RNA)
where:
Base-Base interactions energy: -187.769
where: short stacking energy: -76.609
Base-Backbone interact. energy: 4.116
local terms energy: -93.514284
where:
bonds (distance) C4'-P energy: -20.235
bonds (distance) P-C4' energy: -19.416
flat angles C4'-P-C4' energy: -19.773
flat angles P-C4'-P energy: -17.758
tors. eta vs tors. theta energy: -16.332
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -447.167675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.167675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.805233 (E_RNA)
where:
Base-Base interactions energy: -311.050
where: short stacking energy: -124.924
Base-Backbone interact. energy: -0.463
local terms energy: -138.292874
where:
bonds (distance) C4'-P energy: -26.972
bonds (distance) P-C4' energy: -26.594
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -23.881
tors. eta vs tors. theta energy: -31.150
Dist. restrs. and SS energy: 2.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -449.403644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.403644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.974367 (E_RNA)
where:
Base-Base interactions energy: -318.882
where: short stacking energy: -135.677
Base-Backbone interact. energy: -0.253
local terms energy: -132.839252
where:
bonds (distance) C4'-P energy: -21.923
bonds (distance) P-C4' energy: -27.408
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -17.553
tors. eta vs tors. theta energy: -35.674
Dist. restrs. and SS energy: 2.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -391.844589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.844589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.787301 (E_RNA)
where:
Base-Base interactions energy: -267.392
where: short stacking energy: -111.610
Base-Backbone interact. energy: -0.102
local terms energy: -127.292498
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -20.814
flat angles C4'-P-C4' energy: -28.989
flat angles P-C4'-P energy: -20.561
tors. eta vs tors. theta energy: -30.469
Dist. restrs. and SS energy: 2.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -401.267175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.267175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.931817 (E_RNA)
where:
Base-Base interactions energy: -277.115
where: short stacking energy: -121.460
Base-Backbone interact. energy: -0.511
local terms energy: -129.305262
where:
bonds (distance) C4'-P energy: -25.197
bonds (distance) P-C4' energy: -29.089
flat angles C4'-P-C4' energy: -28.575
flat angles P-C4'-P energy: -13.834
tors. eta vs tors. theta energy: -32.610
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: 227
Temperature: 1.157143
Total energy: -338.555592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.555592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.302893 (E_RNA)
where:
Base-Base interactions energy: -232.599
where: short stacking energy: -106.526
Base-Backbone interact. energy: -0.457
local terms energy: -109.246522
where:
bonds (distance) C4'-P energy: -23.966
bonds (distance) P-C4' energy: -18.040
flat angles C4'-P-C4' energy: -26.784
flat angles P-C4'-P energy: -16.434
tors. eta vs tors. theta energy: -24.022
Dist. restrs. and SS energy: 3.747 (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: 6
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -288.649525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.649525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.276133 (E_RNA)
where:
Base-Base interactions energy: -194.162
where: short stacking energy: -85.768
Base-Backbone interact. energy: -0.165
local terms energy: -96.948973
where:
bonds (distance) C4'-P energy: -22.375
bonds (distance) P-C4' energy: -22.321
flat angles C4'-P-C4' energy: -22.668
flat angles P-C4'-P energy: -16.209
tors. eta vs tors. theta energy: -13.376
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -297.926366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.926366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.778283 (E_RNA)
where:
Base-Base interactions energy: -199.321
where: short stacking energy: -74.306
Base-Backbone interact. energy: -0.088
local terms energy: -100.368990
where:
bonds (distance) C4'-P energy: -24.845
bonds (distance) P-C4' energy: -25.400
flat angles C4'-P-C4' energy: -18.555
flat angles P-C4'-P energy: -14.239
tors. eta vs tors. theta energy: -17.330
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -272.876021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.876021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.956088 (E_RNA)
where:
Base-Base interactions energy: -172.852
where: short stacking energy: -73.469
Base-Backbone interact. energy: -0.305
local terms energy: -100.799269
where:
bonds (distance) C4'-P energy: -24.249
bonds (distance) P-C4' energy: -20.790
flat angles C4'-P-C4' energy: -21.306
flat angles P-C4'-P energy: -17.224
tors. eta vs tors. theta energy: -17.230
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: 1, replica: 4
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -456.612085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.612085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.335921 (E_RNA)
where:
Base-Base interactions energy: -322.163
where: short stacking energy: -133.227
Base-Backbone interact. energy: -0.087
local terms energy: -136.085705
where:
bonds (distance) C4'-P energy: -29.267
bonds (distance) P-C4' energy: -25.479
flat angles C4'-P-C4' energy: -26.881
flat angles P-C4'-P energy: -16.340
tors. eta vs tors. theta energy: -38.119
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -440.183889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.183889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.536984 (E_RNA)
where:
Base-Base interactions energy: -306.226
where: short stacking energy: -123.498
Base-Backbone interact. energy: -2.356
local terms energy: -133.954704
where:
bonds (distance) C4'-P energy: -23.537
bonds (distance) P-C4' energy: -28.887
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -19.805
tors. eta vs tors. theta energy: -29.890
Dist. restrs. and SS energy: 2.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -398.545814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.545814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.509737 (E_RNA)
where:
Base-Base interactions energy: -280.835
where: short stacking energy: -114.851
Base-Backbone interact. energy: -0.363
local terms energy: -122.312347
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -24.426
flat angles P-C4'-P energy: -16.354
tors. eta vs tors. theta energy: -28.537
Dist. restrs. and SS energy: 4.964 (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: 2
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -382.109528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.109528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.732058 (E_RNA)
where:
Base-Base interactions energy: -270.126
where: short stacking energy: -110.904
Base-Backbone interact. energy: -0.539
local terms energy: -115.067291
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -21.089
flat angles C4'-P-C4' energy: -29.367
flat angles P-C4'-P energy: -13.172
tors. eta vs tors. theta energy: -27.975
Dist. restrs. and SS energy: 3.623 (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: 7
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -320.166711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.166711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.839055 (E_RNA)
where:
Base-Base interactions energy: -211.074
where: short stacking energy: -87.178
Base-Backbone interact. energy: 0.925
local terms energy: -114.689823
where:
bonds (distance) C4'-P energy: -24.851
bonds (distance) P-C4' energy: -27.032
flat angles C4'-P-C4' energy: -27.223
flat angles P-C4'-P energy: -10.859
tors. eta vs tors. theta energy: -24.724
Dist. restrs. and SS energy: 4.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -297.398482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.398482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.754012 (E_RNA)
where:
Base-Base interactions energy: -188.140
where: short stacking energy: -81.763
Base-Backbone interact. energy: -0.205
local terms energy: -110.409102
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -27.757
flat angles C4'-P-C4' energy: -23.656
flat angles P-C4'-P energy: -17.489
tors. eta vs tors. theta energy: -13.390
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: 7, replica: 8
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -298.522209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.522209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.172347 (E_RNA)
where:
Base-Base interactions energy: -201.168
where: short stacking energy: -86.777
Base-Backbone interact. energy: 0.834
local terms energy: -102.838545
where:
bonds (distance) C4'-P energy: -16.476
bonds (distance) P-C4' energy: -24.790
flat angles C4'-P-C4' energy: -29.870
flat angles P-C4'-P energy: -10.844
tors. eta vs tors. theta energy: -20.859
Dist. restrs. and SS energy: 4.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -269.543780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.543780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.504112 (E_RNA)
where:
Base-Base interactions energy: -181.755
where: short stacking energy: -82.516
Base-Backbone interact. energy: -0.634
local terms energy: -91.114990
where:
bonds (distance) C4'-P energy: -20.211
bonds (distance) P-C4' energy: -18.656
flat angles C4'-P-C4' energy: -21.673
flat angles P-C4'-P energy: -13.583
tors. eta vs tors. theta energy: -16.992
Dist. restrs. and SS energy: 3.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -459.207495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.207495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.907007 (E_RNA)
where:
Base-Base interactions energy: -318.033
where: short stacking energy: -132.835
Base-Backbone interact. energy: -0.580
local terms energy: -142.294218
where:
bonds (distance) C4'-P energy: -24.397
bonds (distance) P-C4' energy: -30.993
flat angles C4'-P-C4' energy: -26.519
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -39.061
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -450.976507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.976507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.641499 (E_RNA)
where:
Base-Base interactions energy: -313.061
where: short stacking energy: -128.124
Base-Backbone interact. energy: 0.054
local terms energy: -140.635143
where:
bonds (distance) C4'-P energy: -25.892
bonds (distance) P-C4' energy: -31.800
flat angles C4'-P-C4' energy: -30.098
flat angles P-C4'-P energy: -23.809
tors. eta vs tors. theta energy: -29.036
Dist. restrs. and SS energy: 2.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -402.376017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.376017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.859685 (E_RNA)
where:
Base-Base interactions energy: -280.410
where: short stacking energy: -119.090
Base-Backbone interact. energy: -0.093
local terms energy: -127.356622
where:
bonds (distance) C4'-P energy: -21.348
bonds (distance) P-C4' energy: -27.602
flat angles C4'-P-C4' energy: -23.097
flat angles P-C4'-P energy: -24.796
tors. eta vs tors. theta energy: -30.514
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: 4, replica: 2
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -385.166883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.166883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.519783 (E_RNA)
where:
Base-Base interactions energy: -274.370
where: short stacking energy: -102.851
Base-Backbone interact. energy: -0.823
local terms energy: -111.326718
where:
bonds (distance) C4'-P energy: -17.465
bonds (distance) P-C4' energy: -27.738
flat angles C4'-P-C4' energy: -26.275
flat angles P-C4'-P energy: -17.559
tors. eta vs tors. theta energy: -22.290
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: 5, replica: 7
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -309.333801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.333801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.648232 (E_RNA)
where:
Base-Base interactions energy: -217.312
where: short stacking energy: -91.626
Base-Backbone interact. energy: 0.682
local terms energy: -95.018960
where:
bonds (distance) C4'-P energy: -23.931
bonds (distance) P-C4' energy: -15.625
flat angles C4'-P-C4' energy: -24.879
flat angles P-C4'-P energy: -14.333
tors. eta vs tors. theta energy: -16.250
Dist. restrs. and SS energy: 2.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -297.382311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.382311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.114387 (E_RNA)
where:
Base-Base interactions energy: -206.216
where: short stacking energy: -93.330
Base-Backbone interact. energy: 0.219
local terms energy: -93.117585
where:
bonds (distance) C4'-P energy: -25.049
bonds (distance) P-C4' energy: -17.163
flat angles C4'-P-C4' energy: -21.751
flat angles P-C4'-P energy: -13.663
tors. eta vs tors. theta energy: -15.492
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -274.554985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.554985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.126269 (E_RNA)
where:
Base-Base interactions energy: -192.194
where: short stacking energy: -82.849
Base-Backbone interact. energy: -0.379
local terms energy: -83.553573
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -20.222
flat angles C4'-P-C4' energy: -16.170
flat angles P-C4'-P energy: -9.691
tors. eta vs tors. theta energy: -12.377
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -284.273972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.273972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.631279 (E_RNA)
where:
Base-Base interactions energy: -189.826
where: short stacking energy: -78.566
Base-Backbone interact. energy: -0.736
local terms energy: -101.069005
where:
bonds (distance) C4'-P energy: -23.040
bonds (distance) P-C4' energy: -29.569
flat angles C4'-P-C4' energy: -23.043
flat angles P-C4'-P energy: -9.772
tors. eta vs tors. theta energy: -15.645
Dist. restrs. and SS energy: 7.357 (S_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: 230
Temperature: 0.900000
Total energy: -462.790829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.790829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.993337 (E_RNA)
where:
Base-Base interactions energy: -322.996
where: short stacking energy: -142.750
Base-Backbone interact. energy: -1.082
local terms energy: -141.906978
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -29.465
flat angles C4'-P-C4' energy: -29.300
flat angles P-C4'-P energy: -16.428
tors. eta vs tors. theta energy: -38.792
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -456.313362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.313362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.517975 (E_RNA)
where:
Base-Base interactions energy: -325.285
where: short stacking energy: -119.958
Base-Backbone interact. energy: -0.902
local terms energy: -132.330913
where:
bonds (distance) C4'-P energy: -31.073
bonds (distance) P-C4' energy: -28.066
flat angles C4'-P-C4' energy: -26.539
flat angles P-C4'-P energy: -19.404
tors. eta vs tors. theta energy: -27.250
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: 3
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -399.202306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.202306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.287592 (E_RNA)
where:
Base-Base interactions energy: -287.597
where: short stacking energy: -115.396
Base-Backbone interact. energy: -0.126
local terms energy: -121.564564
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -28.017
flat angles P-C4'-P energy: -13.046
tors. eta vs tors. theta energy: -26.630
Dist. restrs. and SS energy: 10.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -372.252236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.252236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.304506 (E_RNA)
where:
Base-Base interactions energy: -262.995
where: short stacking energy: -113.540
Base-Backbone interact. energy: 2.603
local terms energy: -113.913174
where:
bonds (distance) C4'-P energy: -16.444
bonds (distance) P-C4' energy: -26.243
flat angles C4'-P-C4' energy: -25.012
flat angles P-C4'-P energy: -16.414
tors. eta vs tors. theta energy: -29.799
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: 5, replica: 6
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -300.163338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.163338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.594563 (E_RNA)
where:
Base-Base interactions energy: -197.913
where: short stacking energy: -82.977
Base-Backbone interact. energy: 1.460
local terms energy: -105.140790
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -26.239
flat angles C4'-P-C4' energy: -25.992
flat angles P-C4'-P energy: -13.567
tors. eta vs tors. theta energy: -15.562
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -304.517086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.517086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.774925 (E_RNA)
where:
Base-Base interactions energy: -201.365
where: short stacking energy: -81.381
Base-Backbone interact. energy: -2.428
local terms energy: -101.981987
where:
bonds (distance) C4'-P energy: -22.200
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -22.965
flat angles P-C4'-P energy: -12.960
tors. eta vs tors. theta energy: -17.035
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: 7, replica: 8
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -289.120609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.120609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.275376 (E_RNA)
where:
Base-Base interactions energy: -183.436
where: short stacking energy: -84.421
Base-Backbone interact. energy: -0.193
local terms energy: -109.646386
where:
bonds (distance) C4'-P energy: -27.908
bonds (distance) P-C4' energy: -25.555
flat angles C4'-P-C4' energy: -22.010
flat angles P-C4'-P energy: -13.412
tors. eta vs tors. theta energy: -20.761
Dist. restrs. and SS energy: 4.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -275.555198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.555198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.000469 (E_RNA)
where:
Base-Base interactions energy: -187.482
where: short stacking energy: -86.452
Base-Backbone interact. energy: -0.155
local terms energy: -89.363257
where:
bonds (distance) C4'-P energy: -18.329
bonds (distance) P-C4' energy: -18.571
flat angles C4'-P-C4' energy: -24.565
flat angles P-C4'-P energy: -11.360
tors. eta vs tors. theta energy: -16.538
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: 1, replica: 4
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -458.404202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.404202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.365380 (E_RNA)
where:
Base-Base interactions energy: -315.575
where: short stacking energy: -141.572
Base-Backbone interact. energy: -0.038
local terms energy: -143.753138
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -32.986
flat angles P-C4'-P energy: -15.866
tors. eta vs tors. theta energy: -39.036
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -407.168604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.168604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.197188 (E_RNA)
where:
Base-Base interactions energy: -277.597
where: short stacking energy: -127.587
Base-Backbone interact. energy: -0.388
local terms energy: -140.211657
where:
bonds (distance) C4'-P energy: -29.412
bonds (distance) P-C4' energy: -31.012
flat angles C4'-P-C4' energy: -30.552
flat angles P-C4'-P energy: -17.293
tors. eta vs tors. theta energy: -31.943
Dist. restrs. and SS energy: 11.029 (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: 1
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -432.201710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.201710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.325183 (E_RNA)
where:
Base-Base interactions energy: -308.256
where: short stacking energy: -121.133
Base-Backbone interact. energy: -1.271
local terms energy: -124.798646
where:
bonds (distance) C4'-P energy: -20.217
bonds (distance) P-C4' energy: -28.430
flat angles C4'-P-C4' energy: -26.000
flat angles P-C4'-P energy: -17.921
tors. eta vs tors. theta energy: -32.231
Dist. restrs. and SS energy: 2.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -383.892475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.892475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.346439 (E_RNA)
where:
Base-Base interactions energy: -260.800
where: short stacking energy: -107.960
Base-Backbone interact. energy: -0.667
local terms energy: -123.879241
where:
bonds (distance) C4'-P energy: -27.063
bonds (distance) P-C4' energy: -32.789
flat angles C4'-P-C4' energy: -29.956
flat angles P-C4'-P energy: -14.776
tors. eta vs tors. theta energy: -19.295
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: 5, replica: 6
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -291.908127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.908127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.465134 (E_RNA)
where:
Base-Base interactions energy: -191.521
where: short stacking energy: -79.732
Base-Backbone interact. energy: 0.496
local terms energy: -102.440996
where:
bonds (distance) C4'-P energy: -27.381
bonds (distance) P-C4' energy: -26.344
flat angles C4'-P-C4' energy: -28.318
flat angles P-C4'-P energy: -10.690
tors. eta vs tors. theta energy: -9.708
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -309.758962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.758962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.687427 (E_RNA)
where:
Base-Base interactions energy: -197.808
where: short stacking energy: -83.879
Base-Backbone interact. energy: -0.789
local terms energy: -114.090392
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -29.599
flat angles C4'-P-C4' energy: -28.901
flat angles P-C4'-P energy: -8.131
tors. eta vs tors. theta energy: -21.817
Dist. restrs. and SS energy: 2.928 (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: 7
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -304.837569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.837569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.365353 (E_RNA)
where:
Base-Base interactions energy: -206.553
where: short stacking energy: -88.358
Base-Backbone interact. energy: 0.732
local terms energy: -100.543765
where:
bonds (distance) C4'-P energy: -18.482
bonds (distance) P-C4' energy: -19.732
flat angles C4'-P-C4' energy: -24.297
flat angles P-C4'-P energy: -16.072
tors. eta vs tors. theta energy: -21.961
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -264.498322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.498322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.756479 (E_RNA)
where:
Base-Base interactions energy: -171.183
where: short stacking energy: -66.233
Base-Backbone interact. energy: 0.132
local terms energy: -94.705385
where:
bonds (distance) C4'-P energy: -20.558
bonds (distance) P-C4' energy: -24.760
flat angles C4'-P-C4' energy: -22.185
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -9.157
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: 1, replica: 4
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -466.260518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.260518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.064350 (E_RNA)
where:
Base-Base interactions energy: -325.055
where: short stacking energy: -142.599
Base-Backbone interact. energy: -0.439
local terms energy: -141.570192
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -28.505
flat angles C4'-P-C4' energy: -27.983
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -36.871
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -422.424187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.424187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.408338 (E_RNA)
where:
Base-Base interactions energy: -301.995
where: short stacking energy: -119.130
Base-Backbone interact. energy: -2.689
local terms energy: -129.724524
where:
bonds (distance) C4'-P energy: -28.265
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -27.443
flat angles P-C4'-P energy: -18.300
tors. eta vs tors. theta energy: -27.899
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: 3, replica: 1
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -443.177888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.177888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.563276 (E_RNA)
where:
Base-Base interactions energy: -314.916
where: short stacking energy: -130.083
Base-Backbone interact. energy: -2.483
local terms energy: -128.164499
where:
bonds (distance) C4'-P energy: -26.539
bonds (distance) P-C4' energy: -21.710
flat angles C4'-P-C4' energy: -26.157
flat angles P-C4'-P energy: -17.444
tors. eta vs tors. theta energy: -36.314
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -377.293224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.293224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.897614 (E_RNA)
where:
Base-Base interactions energy: -266.239
where: short stacking energy: -106.979
Base-Backbone interact. energy: -1.355
local terms energy: -110.303371
where:
bonds (distance) C4'-P energy: -19.707
bonds (distance) P-C4' energy: -20.084
flat angles C4'-P-C4' energy: -24.978
flat angles P-C4'-P energy: -20.616
tors. eta vs tors. theta energy: -24.918
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -290.977541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.977541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.322692 (E_RNA)
where:
Base-Base interactions energy: -185.306
where: short stacking energy: -87.895
Base-Backbone interact. energy: -0.775
local terms energy: -107.241442
where:
bonds (distance) C4'-P energy: -22.274
bonds (distance) P-C4' energy: -28.231
flat angles C4'-P-C4' energy: -24.377
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -12.850
Dist. restrs. and SS energy: 2.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -293.876921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.876921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.729574 (E_RNA)
where:
Base-Base interactions energy: -194.569
where: short stacking energy: -78.686
Base-Backbone interact. energy: -0.698
local terms energy: -100.462746
where:
bonds (distance) C4'-P energy: -9.230
bonds (distance) P-C4' energy: -25.559
flat angles C4'-P-C4' energy: -28.875
flat angles P-C4'-P energy: -16.619
tors. eta vs tors. theta energy: -20.180
Dist. restrs. and SS energy: 1.853 (S_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: 232
Temperature: 1.285714
Total energy: -293.030977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.030977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.693136 (E_RNA)
where:
Base-Base interactions energy: -193.653
where: short stacking energy: -79.275
Base-Backbone interact. energy: 1.802
local terms energy: -102.842450
where:
bonds (distance) C4'-P energy: -30.070
bonds (distance) P-C4' energy: -23.523
flat angles C4'-P-C4' energy: -23.871
flat angles P-C4'-P energy: -5.700
tors. eta vs tors. theta energy: -19.679
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: 8, replica: 5
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -276.844610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.844610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.957424 (E_RNA)
where:
Base-Base interactions energy: -177.055
where: short stacking energy: -71.461
Base-Backbone interact. energy: -1.246
local terms energy: -98.656849
where:
bonds (distance) C4'-P energy: -25.653
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -20.113
flat angles P-C4'-P energy: -9.487
tors. eta vs tors. theta energy: -17.278
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -459.796000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.796000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.687242 (E_RNA)
where:
Base-Base interactions energy: -321.284
where: short stacking energy: -135.170
Base-Backbone interact. energy: -0.515
local terms energy: -138.889037
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -28.737
flat angles C4'-P-C4' energy: -30.610
flat angles P-C4'-P energy: -16.294
tors. eta vs tors. theta energy: -35.241
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -444.648170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.648170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.723104 (E_RNA)
where:
Base-Base interactions energy: -320.099
where: short stacking energy: -128.953
Base-Backbone interact. energy: -0.603
local terms energy: -126.020370
where:
bonds (distance) C4'-P energy: -19.101
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -26.455
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -33.027
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -406.456727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.456727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.518163 (E_RNA)
where:
Base-Base interactions energy: -281.888
where: short stacking energy: -117.621
Base-Backbone interact. energy: -0.285
local terms energy: -135.345306
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -23.652
flat angles C4'-P-C4' energy: -27.270
flat angles P-C4'-P energy: -23.852
tors. eta vs tors. theta energy: -31.890
Dist. restrs. and SS energy: 11.061 (S_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: 233
Temperature: 1.092857
Total energy: -394.740285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.740285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.567620 (E_RNA)
where:
Base-Base interactions energy: -280.258
where: short stacking energy: -114.344
Base-Backbone interact. energy: -0.933
local terms energy: -114.376643
where:
bonds (distance) C4'-P energy: -18.064
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -24.369
flat angles P-C4'-P energy: -15.286
tors. eta vs tors. theta energy: -28.643
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -301.497676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.497676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.740358 (E_RNA)
where:
Base-Base interactions energy: -193.925
where: short stacking energy: -80.195
Base-Backbone interact. energy: -0.979
local terms energy: -108.836643
where:
bonds (distance) C4'-P energy: -24.837
bonds (distance) P-C4' energy: -21.758
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -14.771
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: 6, replica: 7
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -304.067703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.067703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.729085 (E_RNA)
where:
Base-Base interactions energy: -198.204
where: short stacking energy: -90.346
Base-Backbone interact. energy: 3.681
local terms energy: -113.206099
where:
bonds (distance) C4'-P energy: -28.866
bonds (distance) P-C4' energy: -21.548
flat angles C4'-P-C4' energy: -23.940
flat angles P-C4'-P energy: -19.031
tors. eta vs tors. theta energy: -19.822
Dist. restrs. and SS energy: 3.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -281.717768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.717768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.193910 (E_RNA)
where:
Base-Base interactions energy: -184.716
where: short stacking energy: -75.567
Base-Backbone interact. energy: 3.308
local terms energy: -102.786260
where:
bonds (distance) C4'-P energy: -32.351
bonds (distance) P-C4' energy: -27.636
flat angles C4'-P-C4' energy: -18.158
flat angles P-C4'-P energy: -8.836
tors. eta vs tors. theta energy: -15.805
Dist. restrs. and SS energy: 2.476 (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: 5
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -269.692449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.692449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.971828 (E_RNA)
where:
Base-Base interactions energy: -187.937
where: short stacking energy: -78.029
Base-Backbone interact. energy: -0.020
local terms energy: -85.771381
where:
bonds (distance) C4'-P energy: -23.622
bonds (distance) P-C4' energy: -23.783
flat angles C4'-P-C4' energy: -21.380
flat angles P-C4'-P energy: -6.526
tors. eta vs tors. theta energy: -10.461
Dist. restrs. and SS energy: 3.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -461.627623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.627623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.765632 (E_RNA)
where:
Base-Base interactions energy: -324.933
where: short stacking energy: -126.145
Base-Backbone interact. energy: -2.563
local terms energy: -136.269652
where:
bonds (distance) C4'-P energy: -27.017
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -27.346
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -34.113
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -455.033334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.033334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.486995 (E_RNA)
where:
Base-Base interactions energy: -322.330
where: short stacking energy: -139.285
Base-Backbone interact. energy: -1.245
local terms energy: -133.911732
where:
bonds (distance) C4'-P energy: -23.630
bonds (distance) P-C4' energy: -27.413
flat angles C4'-P-C4' energy: -25.495
flat angles P-C4'-P energy: -19.309
tors. eta vs tors. theta energy: -38.065
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -395.102160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.102160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.177850 (E_RNA)
where:
Base-Base interactions energy: -272.479
where: short stacking energy: -114.014
Base-Backbone interact. energy: -1.439
local terms energy: -129.296596
where:
bonds (distance) C4'-P energy: -24.183
bonds (distance) P-C4' energy: -29.000
flat angles C4'-P-C4' energy: -24.205
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -30.499
Dist. restrs. and SS energy: 8.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -413.424502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.424502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.960980 (E_RNA)
where:
Base-Base interactions energy: -291.952
where: short stacking energy: -109.585
Base-Backbone interact. energy: -1.782
local terms energy: -120.227189
where:
bonds (distance) C4'-P energy: -24.029
bonds (distance) P-C4' energy: -19.268
flat angles C4'-P-C4' energy: -27.241
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -27.598
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -320.655561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.655561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.774555 (E_RNA)
where:
Base-Base interactions energy: -224.901
where: short stacking energy: -97.743
Base-Backbone interact. energy: 0.774
local terms energy: -99.647155
where:
bonds (distance) C4'-P energy: -16.186
bonds (distance) P-C4' energy: -22.500
flat angles C4'-P-C4' energy: -26.256
flat angles P-C4'-P energy: -17.555
tors. eta vs tors. theta energy: -17.150
Dist. restrs. and SS energy: 3.119 (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: 6
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -298.504092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.504092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.955314 (E_RNA)
where:
Base-Base interactions energy: -193.651
where: short stacking energy: -81.012
Base-Backbone interact. energy: -0.112
local terms energy: -106.618441
where:
bonds (distance) C4'-P energy: -22.421
bonds (distance) P-C4' energy: -23.626
flat angles C4'-P-C4' energy: -26.219
flat angles P-C4'-P energy: -15.920
tors. eta vs tors. theta energy: -18.432
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -295.359583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.359583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.502986 (E_RNA)
where:
Base-Base interactions energy: -202.814
where: short stacking energy: -89.530
Base-Backbone interact. energy: -0.887
local terms energy: -98.278478
where:
bonds (distance) C4'-P energy: -22.558
bonds (distance) P-C4' energy: -27.032
flat angles C4'-P-C4' energy: -19.837
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: -15.894
Dist. restrs. and SS energy: 4.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.477 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -289.857883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.857883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.426695 (E_RNA)
where:
Base-Base interactions energy: -190.488
where: short stacking energy: -78.496
Base-Backbone interact. energy: -0.142
local terms energy: -99.796667
where:
bonds (distance) C4'-P energy: -23.441
bonds (distance) P-C4' energy: -23.265
flat angles C4'-P-C4' energy: -27.363
flat angles P-C4'-P energy: -13.089
tors. eta vs tors. theta energy: -12.638
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: 1, replica: 1
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -461.466309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.466309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.615491 (E_RNA)
where:
Base-Base interactions energy: -329.303
where: short stacking energy: -124.175
Base-Backbone interact. energy: 0.421
local terms energy: -136.733252
where:
bonds (distance) C4'-P energy: -22.493
bonds (distance) P-C4' energy: -31.409
flat angles C4'-P-C4' energy: -29.811
flat angles P-C4'-P energy: -17.905
tors. eta vs tors. theta energy: -35.115
Dist. restrs. and SS energy: 4.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -460.380007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.380007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.887930 (E_RNA)
where:
Base-Base interactions energy: -326.972
where: short stacking energy: -134.220
Base-Backbone interact. energy: -0.925
local terms energy: -134.045769
where:
bonds (distance) C4'-P energy: -25.189
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -26.763
flat angles P-C4'-P energy: -19.085
tors. eta vs tors. theta energy: -38.923
Dist. restrs. and SS energy: 1.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -393.692211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.692211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.158562 (E_RNA)
where:
Base-Base interactions energy: -274.743
where: short stacking energy: -110.854
Base-Backbone interact. energy: 0.569
local terms energy: -127.984292
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -26.276
flat angles C4'-P-C4' energy: -25.420
flat angles P-C4'-P energy: -20.476
tors. eta vs tors. theta energy: -27.698
Dist. restrs. and SS energy: 8.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -399.257029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.257029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.985066 (E_RNA)
where:
Base-Base interactions energy: -275.870
where: short stacking energy: -115.849
Base-Backbone interact. energy: -1.067
local terms energy: -124.048757
where:
bonds (distance) C4'-P energy: -20.781
bonds (distance) P-C4' energy: -22.783
flat angles C4'-P-C4' energy: -29.092
flat angles P-C4'-P energy: -20.992
tors. eta vs tors. theta energy: -30.400
Dist. restrs. and SS energy: 1.728 (S_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: 235
Temperature: 1.157143
Total energy: -313.248810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.248810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.351405 (E_RNA)
where:
Base-Base interactions energy: -204.384
where: short stacking energy: -87.169
Base-Backbone interact. energy: -0.767
local terms energy: -108.200585
where:
bonds (distance) C4'-P energy: -23.071
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -21.386
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -17.833
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -296.285622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.285622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.204682 (E_RNA)
where:
Base-Base interactions energy: -186.009
where: short stacking energy: -92.122
Base-Backbone interact. energy: -0.852
local terms energy: -116.410799
where:
bonds (distance) C4'-P energy: -28.612
bonds (distance) P-C4' energy: -21.477
flat angles C4'-P-C4' energy: -27.157
flat angles P-C4'-P energy: -18.111
tors. eta vs tors. theta energy: -21.054
Dist. restrs. and SS energy: 4.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -297.512358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.512358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.571215 (E_RNA)
where:
Base-Base interactions energy: -202.077
where: short stacking energy: -89.308
Base-Backbone interact. energy: -1.038
local terms energy: -98.456129
where:
bonds (distance) C4'-P energy: -24.114
bonds (distance) P-C4' energy: -23.751
flat angles C4'-P-C4' energy: -14.556
flat angles P-C4'-P energy: -18.840
tors. eta vs tors. theta energy: -17.195
Dist. restrs. and SS energy: 4.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -281.339083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.339083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.899433 (E_RNA)
where:
Base-Base interactions energy: -182.694
where: short stacking energy: -77.186
Base-Backbone interact. energy: -1.237
local terms energy: -98.968174
where:
bonds (distance) C4'-P energy: -23.074
bonds (distance) P-C4' energy: -22.306
flat angles C4'-P-C4' energy: -18.904
flat angles P-C4'-P energy: -15.640
tors. eta vs tors. theta energy: -19.044
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -456.109250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.109250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.405537 (E_RNA)
where:
Base-Base interactions energy: -338.456
where: short stacking energy: -142.524
Base-Backbone interact. energy: 1.140
local terms energy: -121.090044
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -23.587
flat angles C4'-P-C4' energy: -25.437
flat angles P-C4'-P energy: -14.029
tors. eta vs tors. theta energy: -34.626
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -438.566579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.566579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.900772 (E_RNA)
where:
Base-Base interactions energy: -297.201
where: short stacking energy: -130.300
Base-Backbone interact. energy: -0.781
local terms energy: -142.918519
where:
bonds (distance) C4'-P energy: -32.181
bonds (distance) P-C4' energy: -23.111
flat angles C4'-P-C4' energy: -28.426
flat angles P-C4'-P energy: -17.202
tors. eta vs tors. theta energy: -41.998
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: 3, replica: 2
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -411.767538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.767538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.203523 (E_RNA)
where:
Base-Base interactions energy: -290.915
where: short stacking energy: -116.280
Base-Backbone interact. energy: -1.011
local terms energy: -121.277948
where:
bonds (distance) C4'-P energy: -21.819
bonds (distance) P-C4' energy: -28.662
flat angles C4'-P-C4' energy: -26.427
flat angles P-C4'-P energy: -14.584
tors. eta vs tors. theta energy: -29.786
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: 4, replica: 3
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -387.606721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.606721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.201078 (E_RNA)
where:
Base-Base interactions energy: -261.905
where: short stacking energy: -106.988
Base-Backbone interact. energy: -0.723
local terms energy: -130.811023
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -28.303
flat angles C4'-P-C4' energy: -27.407
flat angles P-C4'-P energy: -21.007
tors. eta vs tors. theta energy: -27.934
Dist. restrs. and SS energy: 5.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -312.226176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.226176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.987717 (E_RNA)
where:
Base-Base interactions energy: -216.499
where: short stacking energy: -105.931
Base-Backbone interact. energy: -0.760
local terms energy: -103.009666
where:
bonds (distance) C4'-P energy: -18.882
bonds (distance) P-C4' energy: -24.907
flat angles C4'-P-C4' energy: -25.743
flat angles P-C4'-P energy: -12.352
tors. eta vs tors. theta energy: -21.126
Dist. restrs. and SS energy: 5.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -306.740129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.740129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.851364 (E_RNA)
where:
Base-Base interactions energy: -192.943
where: short stacking energy: -83.052
Base-Backbone interact. energy: -2.220
local terms energy: -113.813640
where:
bonds (distance) C4'-P energy: -30.124
bonds (distance) P-C4' energy: -29.936
flat angles C4'-P-C4' energy: -21.037
flat angles P-C4'-P energy: -17.768
tors. eta vs tors. theta energy: -14.949
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -291.890008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.890008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.422981 (E_RNA)
where:
Base-Base interactions energy: -200.442
where: short stacking energy: -86.920
Base-Backbone interact. energy: -0.458
local terms energy: -94.523062
where:
bonds (distance) C4'-P energy: -24.227
bonds (distance) P-C4' energy: -24.207
flat angles C4'-P-C4' energy: -20.577
flat angles P-C4'-P energy: -12.271
tors. eta vs tors. theta energy: -13.241
Dist. restrs. and SS energy: 3.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -245.729920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.729920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.582235 (E_RNA)
where:
Base-Base interactions energy: -164.647
where: short stacking energy: -63.846
Base-Backbone interact. energy: -0.767
local terms energy: -86.168935
where:
bonds (distance) C4'-P energy: -13.335
bonds (distance) P-C4' energy: -27.260
flat angles C4'-P-C4' energy: -25.052
flat angles P-C4'-P energy: -12.209
tors. eta vs tors. theta energy: -8.314
Dist. restrs. and SS energy: 5.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -456.520932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.520932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.611041 (E_RNA)
where:
Base-Base interactions energy: -319.221
where: short stacking energy: -133.494
Base-Backbone interact. energy: -0.410
local terms energy: -138.980633
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -26.233
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -18.308
tors. eta vs tors. theta energy: -36.856
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -433.676606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.676606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.163695 (E_RNA)
where:
Base-Base interactions energy: -292.510
where: short stacking energy: -123.293
Base-Backbone interact. energy: -1.278
local terms energy: -143.748871
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -31.697
flat angles C4'-P-C4' energy: -29.224
flat angles P-C4'-P energy: -17.901
tors. eta vs tors. theta energy: -36.335
Dist. restrs. and SS energy: 3.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -419.732779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.732779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.903447 (E_RNA)
where:
Base-Base interactions energy: -290.387
where: short stacking energy: -115.696
Base-Backbone interact. energy: -1.855
local terms energy: -128.843452
where:
bonds (distance) C4'-P energy: -28.364
bonds (distance) P-C4' energy: -24.641
flat angles C4'-P-C4' energy: -28.890
flat angles P-C4'-P energy: -17.754
tors. eta vs tors. theta energy: -29.194
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -379.597350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.597350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.517292 (E_RNA)
where:
Base-Base interactions energy: -272.831
where: short stacking energy: -112.571
Base-Backbone interact. energy: -1.121
local terms energy: -110.682251
where:
bonds (distance) C4'-P energy: -23.165
bonds (distance) P-C4' energy: -16.115
flat angles C4'-P-C4' energy: -24.313
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -30.286
Dist. restrs. and SS energy: 4.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -307.413031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.413031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.371982 (E_RNA)
where:
Base-Base interactions energy: -204.443
where: short stacking energy: -95.342
Base-Backbone interact. energy: -0.463
local terms energy: -107.087068
where:
bonds (distance) C4'-P energy: -18.722
bonds (distance) P-C4' energy: -26.798
flat angles C4'-P-C4' energy: -28.561
flat angles P-C4'-P energy: -14.857
tors. eta vs tors. theta energy: -18.149
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.621 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -313.401142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.401142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.835756 (E_RNA)
where:
Base-Base interactions energy: -211.896
where: short stacking energy: -83.055
Base-Backbone interact. energy: -0.302
local terms energy: -108.638431
where:
bonds (distance) C4'-P energy: -25.811
bonds (distance) P-C4' energy: -21.581
flat angles C4'-P-C4' energy: -24.198
flat angles P-C4'-P energy: -16.703
tors. eta vs tors. theta energy: -20.345
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: 7, replica: 6
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -272.993744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.993744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.499055 (E_RNA)
where:
Base-Base interactions energy: -170.403
where: short stacking energy: -74.884
Base-Backbone interact. energy: 1.236
local terms energy: -106.331401
where:
bonds (distance) C4'-P energy: -30.219
bonds (distance) P-C4' energy: -18.282
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -14.297
tors. eta vs tors. theta energy: -12.433
Dist. restrs. and SS energy: 2.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -264.338164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.338164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.755354 (E_RNA)
where:
Base-Base interactions energy: -179.920
where: short stacking energy: -74.317
Base-Backbone interact. energy: 0.877
local terms energy: -87.433149
where:
bonds (distance) C4'-P energy: -25.015
bonds (distance) P-C4' energy: -19.909
flat angles C4'-P-C4' energy: -13.836
flat angles P-C4'-P energy: -17.465
tors. eta vs tors. theta energy: -11.208
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -461.278759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.278759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.339009 (E_RNA)
where:
Base-Base interactions energy: -317.218
where: short stacking energy: -133.884
Base-Backbone interact. energy: -0.563
local terms energy: -145.658704
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -26.112
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -40.037
Dist. restrs. and SS energy: 2.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -447.254616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.254616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.014722 (E_RNA)
where:
Base-Base interactions energy: -316.067
where: short stacking energy: -133.265
Base-Backbone interact. energy: -0.335
local terms energy: -132.612716
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -32.465
flat angles C4'-P-C4' energy: -28.819
flat angles P-C4'-P energy: -15.928
tors. eta vs tors. theta energy: -33.843
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -422.643459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.643459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.728870 (E_RNA)
where:
Base-Base interactions energy: -292.563
where: short stacking energy: -121.701
Base-Backbone interact. energy: -0.560
local terms energy: -131.606447
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -27.968
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -14.746
tors. eta vs tors. theta energy: -32.548
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -406.995251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.995251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.417575 (E_RNA)
where:
Base-Base interactions energy: -289.306
where: short stacking energy: -121.639
Base-Backbone interact. energy: -0.112
local terms energy: -123.999703
where:
bonds (distance) C4'-P energy: -25.387
bonds (distance) P-C4' energy: -26.167
flat angles C4'-P-C4' energy: -25.839
flat angles P-C4'-P energy: -15.845
tors. eta vs tors. theta energy: -30.762
Dist. restrs. and SS energy: 6.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -296.145903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.145903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.270511 (E_RNA)
where:
Base-Base interactions energy: -208.494
where: short stacking energy: -84.111
Base-Backbone interact. energy: -0.191
local terms energy: -93.585735
where:
bonds (distance) C4'-P energy: -27.648
bonds (distance) P-C4' energy: -27.124
flat angles C4'-P-C4' energy: -11.123
flat angles P-C4'-P energy: -15.761
tors. eta vs tors. theta energy: -11.931
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: 6, replica: 5
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -297.496369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.496369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.043096 (E_RNA)
where:
Base-Base interactions energy: -180.765
where: short stacking energy: -79.755
Base-Backbone interact. energy: -0.201
local terms energy: -121.077153
where:
bonds (distance) C4'-P energy: -29.406
bonds (distance) P-C4' energy: -29.730
flat angles C4'-P-C4' energy: -26.153
flat angles P-C4'-P energy: -18.770
tors. eta vs tors. theta energy: -17.018
Dist. restrs. and SS energy: 4.547 (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: 6
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -292.830389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.830389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.087742 (E_RNA)
where:
Base-Base interactions energy: -202.327
where: short stacking energy: -91.311
Base-Backbone interact. energy: -1.282
local terms energy: -89.479066
where:
bonds (distance) C4'-P energy: -17.940
bonds (distance) P-C4' energy: -23.070
flat angles C4'-P-C4' energy: -17.804
flat angles P-C4'-P energy: -15.097
tors. eta vs tors. theta energy: -15.569
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: 8, replica: 8
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -273.035775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.035775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.000114 (E_RNA)
where:
Base-Base interactions energy: -181.038
where: short stacking energy: -70.208
Base-Backbone interact. energy: -1.333
local terms energy: -92.628524
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -20.946
flat angles C4'-P-C4' energy: -16.740
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -15.715
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: 1, replica: 4
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -453.955690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.955690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.306377 (E_RNA)
where:
Base-Base interactions energy: -302.427
where: short stacking energy: -122.674
Base-Backbone interact. energy: -2.180
local terms energy: -152.699614
where:
bonds (distance) C4'-P energy: -32.657
bonds (distance) P-C4' energy: -32.125
flat angles C4'-P-C4' energy: -31.072
flat angles P-C4'-P energy: -22.343
tors. eta vs tors. theta energy: -34.501
Dist. restrs. and SS energy: 3.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -416.863939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.863939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.590957 (E_RNA)
where:
Base-Base interactions energy: -282.160
where: short stacking energy: -116.802
Base-Backbone interact. energy: -0.061
local terms energy: -137.321363
where:
bonds (distance) C4'-P energy: -20.427
bonds (distance) P-C4' energy: -30.206
flat angles C4'-P-C4' energy: -25.656
flat angles P-C4'-P energy: -23.782
tors. eta vs tors. theta energy: -37.250
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -443.011956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.011956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.842961 (E_RNA)
where:
Base-Base interactions energy: -313.383
where: short stacking energy: -134.073
Base-Backbone interact. energy: -0.651
local terms energy: -130.808705
where:
bonds (distance) C4'-P energy: -26.074
bonds (distance) P-C4' energy: -27.393
flat angles C4'-P-C4' energy: -27.547
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -34.318
Dist. restrs. and SS energy: 1.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -410.769996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.769996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.196740 (E_RNA)
where:
Base-Base interactions energy: -290.744
where: short stacking energy: -118.042
Base-Backbone interact. energy: -0.421
local terms energy: -128.339731
where:
bonds (distance) C4'-P energy: -29.432
bonds (distance) P-C4' energy: -24.607
flat angles C4'-P-C4' energy: -23.792
flat angles P-C4'-P energy: -19.354
tors. eta vs tors. theta energy: -31.154
Dist. restrs. and SS energy: 8.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -306.402145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.402145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.936257 (E_RNA)
where:
Base-Base interactions energy: -205.159
where: short stacking energy: -80.732
Base-Backbone interact. energy: 0.228
local terms energy: -108.004930
where:
bonds (distance) C4'-P energy: -26.464
bonds (distance) P-C4' energy: -22.555
flat angles C4'-P-C4' energy: -22.798
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -16.856
Dist. restrs. and SS energy: 6.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -307.272534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.272534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.767713 (E_RNA)
where:
Base-Base interactions energy: -185.320
where: short stacking energy: -78.397
Base-Backbone interact. energy: 0.099
local terms energy: -123.547226
where:
bonds (distance) C4'-P energy: -29.765
bonds (distance) P-C4' energy: -31.912
flat angles C4'-P-C4' energy: -27.454
flat angles P-C4'-P energy: -19.251
tors. eta vs tors. theta energy: -15.166
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: 7, replica: 5
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -294.627784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.627784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.010411 (E_RNA)
where:
Base-Base interactions energy: -189.590
where: short stacking energy: -76.622
Base-Backbone interact. energy: -2.063
local terms energy: -105.357726
where:
bonds (distance) C4'-P energy: -18.825
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -28.997
flat angles P-C4'-P energy: -15.145
tors. eta vs tors. theta energy: -15.321
Dist. restrs. and SS energy: 2.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -264.915084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.915084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.611105 (E_RNA)
where:
Base-Base interactions energy: -182.855
where: short stacking energy: -64.999
Base-Backbone interact. energy: 0.440
local terms energy: -87.196139
where:
bonds (distance) C4'-P energy: -24.616
bonds (distance) P-C4' energy: -20.940
flat angles C4'-P-C4' energy: -17.948
flat angles P-C4'-P energy: -12.522
tors. eta vs tors. theta energy: -11.170
Dist. restrs. and SS energy: 4.696 (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: 4
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -445.461143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.461143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.807045 (E_RNA)
where:
Base-Base interactions energy: -303.374
where: short stacking energy: -131.567
Base-Backbone interact. energy: 0.179
local terms energy: -145.611910
where:
bonds (distance) C4'-P energy: -25.409
bonds (distance) P-C4' energy: -30.617
flat angles C4'-P-C4' energy: -30.156
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -39.880
Dist. restrs. and SS energy: 3.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -427.515603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.515603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.300196 (E_RNA)
where:
Base-Base interactions energy: -290.315
where: short stacking energy: -121.119
Base-Backbone interact. energy: -0.705
local terms energy: -138.280377
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -27.654
flat angles C4'-P-C4' energy: -28.732
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -33.785
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: 3, replica: 1
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -449.127240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.127240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.651057 (E_RNA)
where:
Base-Base interactions energy: -310.622
where: short stacking energy: -124.864
Base-Backbone interact. energy: -1.166
local terms energy: -138.863295
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -31.211
flat angles P-C4'-P energy: -20.412
tors. eta vs tors. theta energy: -38.039
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: 4, replica: 3
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -402.737225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.737225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.957093 (E_RNA)
where:
Base-Base interactions energy: -280.414
where: short stacking energy: -112.640
Base-Backbone interact. energy: -0.975
local terms energy: -127.568611
where:
bonds (distance) C4'-P energy: -23.708
bonds (distance) P-C4' energy: -31.287
flat angles C4'-P-C4' energy: -26.512
flat angles P-C4'-P energy: -16.170
tors. eta vs tors. theta energy: -29.891
Dist. restrs. and SS energy: 6.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -321.823623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.823623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.841756 (E_RNA)
where:
Base-Base interactions energy: -194.528
where: short stacking energy: -79.614
Base-Backbone interact. energy: -0.942
local terms energy: -130.372164
where:
bonds (distance) C4'-P energy: -30.661
bonds (distance) P-C4' energy: -31.687
flat angles C4'-P-C4' energy: -23.286
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -23.310
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: 6, replica: 7
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -302.595060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.595060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.334727 (E_RNA)
where:
Base-Base interactions energy: -213.423
where: short stacking energy: -87.976
Base-Backbone interact. energy: -0.831
local terms energy: -92.081109
where:
bonds (distance) C4'-P energy: -19.635
bonds (distance) P-C4' energy: -23.762
flat angles C4'-P-C4' energy: -24.711
flat angles P-C4'-P energy: -10.993
tors. eta vs tors. theta energy: -12.980
Dist. restrs. and SS energy: 3.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -294.816764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.816764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.427020 (E_RNA)
where:
Base-Base interactions energy: -195.011
where: short stacking energy: -84.871
Base-Backbone interact. energy: -0.425
local terms energy: -106.174491
where:
bonds (distance) C4'-P energy: -29.489
bonds (distance) P-C4' energy: -16.582
flat angles C4'-P-C4' energy: -27.569
flat angles P-C4'-P energy: -11.881
tors. eta vs tors. theta energy: -20.653
Dist. restrs. and SS energy: 6.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -262.322634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.322634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.891381 (E_RNA)
where:
Base-Base interactions energy: -172.702
where: short stacking energy: -77.608
Base-Backbone interact. energy: -0.219
local terms energy: -90.048430
where:
bonds (distance) C4'-P energy: -18.125
bonds (distance) P-C4' energy: -24.308
flat angles C4'-P-C4' energy: -19.586
flat angles P-C4'-P energy: -17.087
tors. eta vs tors. theta energy: -10.942
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -455.682717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.682717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.825800 (E_RNA)
where:
Base-Base interactions energy: -316.880
where: short stacking energy: -132.010
Base-Backbone interact. energy: -0.593
local terms energy: -141.860813
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -28.146
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -21.254
tors. eta vs tors. theta energy: -35.639
Dist. restrs. and SS energy: 3.143 (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: 1
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -434.873799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.873799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.578242 (E_RNA)
where:
Base-Base interactions energy: -310.578
where: short stacking energy: -118.739
Base-Backbone interact. energy: -0.659
local terms energy: -125.340614
where:
bonds (distance) C4'-P energy: -25.612
bonds (distance) P-C4' energy: -23.977
flat angles C4'-P-C4' energy: -25.774
flat angles P-C4'-P energy: -17.545
tors. eta vs tors. theta energy: -32.434
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: 3, replica: 2
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -425.379934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.379934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.110276 (E_RNA)
where:
Base-Base interactions energy: -289.466
where: short stacking energy: -133.614
Base-Backbone interact. energy: 2.195
local terms energy: -140.839610
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -31.436
flat angles P-C4'-P energy: -21.832
tors. eta vs tors. theta energy: -39.520
Dist. restrs. and SS energy: 2.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -400.508531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.508531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.267754 (E_RNA)
where:
Base-Base interactions energy: -286.468
where: short stacking energy: -110.261
Base-Backbone interact. energy: -0.962
local terms energy: -119.836955
where:
bonds (distance) C4'-P energy: -20.999
bonds (distance) P-C4' energy: -23.393
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -19.886
tors. eta vs tors. theta energy: -27.433
Dist. restrs. and SS energy: 6.759 (S_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: 241
Temperature: 1.157143
Total energy: -307.053589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.053589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.595956 (E_RNA)
where:
Base-Base interactions energy: -207.672
where: short stacking energy: -96.722
Base-Backbone interact. energy: 0.419
local terms energy: -101.342458
where:
bonds (distance) C4'-P energy: -14.551
bonds (distance) P-C4' energy: -20.978
flat angles C4'-P-C4' energy: -29.345
flat angles P-C4'-P energy: -17.619
tors. eta vs tors. theta energy: -18.850
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: 6, replica: 7
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -300.711516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.711516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.340087 (E_RNA)
where:
Base-Base interactions energy: -194.603
where: short stacking energy: -82.287
Base-Backbone interact. energy: -1.101
local terms energy: -107.635451
where:
bonds (distance) C4'-P energy: -27.929
bonds (distance) P-C4' energy: -26.052
flat angles C4'-P-C4' energy: -27.953
flat angles P-C4'-P energy: -12.014
tors. eta vs tors. theta energy: -13.689
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -261.335934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.335934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.121726 (E_RNA)
where:
Base-Base interactions energy: -169.787
where: short stacking energy: -78.367
Base-Backbone interact. energy: -1.450
local terms energy: -93.884789
where:
bonds (distance) C4'-P energy: -22.871
bonds (distance) P-C4' energy: -21.295
flat angles C4'-P-C4' energy: -24.943
flat angles P-C4'-P energy: -16.112
tors. eta vs tors. theta energy: -8.664
Dist. restrs. and SS energy: 3.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -255.911394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.911394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.913366 (E_RNA)
where:
Base-Base interactions energy: -167.479
where: short stacking energy: -65.215
Base-Backbone interact. energy: -0.773
local terms energy: -91.661920
where:
bonds (distance) C4'-P energy: -24.020
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -17.807
flat angles P-C4'-P energy: -14.591
tors. eta vs tors. theta energy: -6.990
Dist. restrs. and SS energy: 4.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -450.291373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.291373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.166561 (E_RNA)
where:
Base-Base interactions energy: -317.027
where: short stacking energy: -124.451
Base-Backbone interact. energy: 0.704
local terms energy: -135.843468
where:
bonds (distance) C4'-P energy: -29.448
bonds (distance) P-C4' energy: -30.455
flat angles C4'-P-C4' energy: -29.378
flat angles P-C4'-P energy: -16.905
tors. eta vs tors. theta energy: -29.656
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: 2, replica: 4
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -435.859334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.859334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.646748 (E_RNA)
where:
Base-Base interactions energy: -307.041
where: short stacking energy: -135.393
Base-Backbone interact. energy: -0.544
local terms energy: -131.381178
where:
bonds (distance) C4'-P energy: -26.821
bonds (distance) P-C4' energy: -21.113
flat angles C4'-P-C4' energy: -32.892
flat angles P-C4'-P energy: -15.295
tors. eta vs tors. theta energy: -35.260
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -414.645819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.645819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.502803 (E_RNA)
where:
Base-Base interactions energy: -267.931
where: short stacking energy: -112.263
Base-Backbone interact. energy: -1.494
local terms energy: -148.077110
where:
bonds (distance) C4'-P energy: -21.628
bonds (distance) P-C4' energy: -32.647
flat angles C4'-P-C4' energy: -33.073
flat angles P-C4'-P energy: -23.133
tors. eta vs tors. theta energy: -37.596
Dist. restrs. and SS energy: 2.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -379.790678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.790678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.080537 (E_RNA)
where:
Base-Base interactions energy: -272.103
where: short stacking energy: -103.360
Base-Backbone interact. energy: -0.616
local terms energy: -112.361486
where:
bonds (distance) C4'-P energy: -19.383
bonds (distance) P-C4' energy: -26.979
flat angles C4'-P-C4' energy: -25.546
flat angles P-C4'-P energy: -17.784
tors. eta vs tors. theta energy: -22.669
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: 7
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -298.142110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.142110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.297036 (E_RNA)
where:
Base-Base interactions energy: -201.861
where: short stacking energy: -82.729
Base-Backbone interact. energy: -0.565
local terms energy: -101.871369
where:
bonds (distance) C4'-P energy: -27.147
bonds (distance) P-C4' energy: -21.010
flat angles C4'-P-C4' energy: -20.469
flat angles P-C4'-P energy: -17.876
tors. eta vs tors. theta energy: -15.369
Dist. restrs. and SS energy: 6.155 (S_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: 242
Temperature: 1.221429
Total energy: -299.102433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.102433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.965081 (E_RNA)
where:
Base-Base interactions energy: -192.209
where: short stacking energy: -86.598
Base-Backbone interact. energy: -0.302
local terms energy: -109.454256
where:
bonds (distance) C4'-P energy: -19.053
bonds (distance) P-C4' energy: -21.765
flat angles C4'-P-C4' energy: -31.612
flat angles P-C4'-P energy: -20.384
tors. eta vs tors. theta energy: -16.640
Dist. restrs. and SS energy: 2.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -259.846608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.846608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.794115 (E_RNA)
where:
Base-Base interactions energy: -168.576
where: short stacking energy: -69.028
Base-Backbone interact. energy: -1.216
local terms energy: -91.001890
where:
bonds (distance) C4'-P energy: -18.119
bonds (distance) P-C4' energy: -17.473
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -15.555
tors. eta vs tors. theta energy: -11.037
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: 8, replica: 8
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -268.925007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.925007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.054262 (E_RNA)
where:
Base-Base interactions energy: -187.920
where: short stacking energy: -71.189
Base-Backbone interact. energy: -0.946
local terms energy: -81.187709
where:
bonds (distance) C4'-P energy: -15.517
bonds (distance) P-C4' energy: -12.571
flat angles C4'-P-C4' energy: -22.828
flat angles P-C4'-P energy: -19.039
tors. eta vs tors. theta energy: -11.232
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. 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: -463.354346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.354346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.327541 (E_RNA)
where:
Base-Base interactions energy: -318.247
where: short stacking energy: -128.098
Base-Backbone interact. energy: -1.224
local terms energy: -145.855746
where:
bonds (distance) C4'-P energy: -25.877
bonds (distance) P-C4' energy: -29.480
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -34.107
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -442.464857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.464857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.638334 (E_RNA)
where:
Base-Base interactions energy: -308.122
where: short stacking energy: -133.394
Base-Backbone interact. energy: -0.143
local terms energy: -136.669637
where:
bonds (distance) C4'-P energy: -28.953
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -25.563
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -39.631
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -407.921293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.921293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.623328 (E_RNA)
where:
Base-Base interactions energy: -291.752
where: short stacking energy: -125.146
Base-Backbone interact. energy: -2.457
local terms energy: -115.414129
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -19.518
flat angles P-C4'-P energy: -14.677
tors. eta vs tors. theta energy: -34.753
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: 4, replica: 3
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -378.078834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.078834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.294184 (E_RNA)
where:
Base-Base interactions energy: -270.238
where: short stacking energy: -105.025
Base-Backbone interact. energy: -1.355
local terms energy: -111.701590
where:
bonds (distance) C4'-P energy: -21.700
bonds (distance) P-C4' energy: -24.570
flat angles C4'-P-C4' energy: -21.677
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -21.108
Dist. restrs. and SS energy: 5.215 (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: 243
Temperature: 1.157143
Total energy: -300.141999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.141999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.821602 (E_RNA)
where:
Base-Base interactions energy: -184.445
where: short stacking energy: -88.692
Base-Backbone interact. energy: -0.399
local terms energy: -118.469848
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -23.422
flat angles C4'-P-C4' energy: -28.830
flat angles P-C4'-P energy: -15.402
tors. eta vs tors. theta energy: -24.294
Dist. restrs. and SS energy: 2.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -288.531883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.531883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.588431 (E_RNA)
where:
Base-Base interactions energy: -187.199
where: short stacking energy: -79.297
Base-Backbone interact. energy: -1.698
local terms energy: -102.397470
where:
bonds (distance) C4'-P energy: -22.012
bonds (distance) P-C4' energy: -22.469
flat angles C4'-P-C4' energy: -25.624
flat angles P-C4'-P energy: -19.687
tors. eta vs tors. theta energy: -12.604
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -275.242344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.242344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.998424 (E_RNA)
where:
Base-Base interactions energy: -185.671
where: short stacking energy: -77.183
Base-Backbone interact. energy: -0.505
local terms energy: -90.822937
where:
bonds (distance) C4'-P energy: -23.803
bonds (distance) P-C4' energy: -24.377
flat angles C4'-P-C4' energy: -18.449
flat angles P-C4'-P energy: -8.371
tors. eta vs tors. theta energy: -15.823
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -259.881254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.881254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.116997 (E_RNA)
where:
Base-Base interactions energy: -184.310
where: short stacking energy: -68.027
Base-Backbone interact. energy: -0.828
local terms energy: -77.979831
where:
bonds (distance) C4'-P energy: -14.892
bonds (distance) P-C4' energy: -23.051
flat angles C4'-P-C4' energy: -20.264
flat angles P-C4'-P energy: -14.232
tors. eta vs tors. theta energy: -5.541
Dist. restrs. and SS energy: 3.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -451.668855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.668855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.616754 (E_RNA)
where:
Base-Base interactions energy: -319.197
where: short stacking energy: -124.938
Base-Backbone interact. energy: -1.151
local terms energy: -133.268340
where:
bonds (distance) C4'-P energy: -25.627
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -28.531
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -33.145
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: 244
Temperature: 0.964286
Total energy: -445.939973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.939973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.533566 (E_RNA)
where:
Base-Base interactions energy: -304.698
where: short stacking energy: -129.489
Base-Backbone interact. energy: -0.573
local terms energy: -142.684287
where:
bonds (distance) C4'-P energy: -29.946
bonds (distance) P-C4' energy: -26.160
flat angles C4'-P-C4' energy: -27.115
flat angles P-C4'-P energy: -20.778
tors. eta vs tors. theta energy: -38.686
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -414.017578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.017578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.280116 (E_RNA)
where:
Base-Base interactions energy: -284.057
where: short stacking energy: -117.920
Base-Backbone interact. energy: -0.798
local terms energy: -131.424630
where:
bonds (distance) C4'-P energy: -23.267
bonds (distance) P-C4' energy: -29.698
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -19.183
tors. eta vs tors. theta energy: -32.481
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -384.266322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.266322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.538091 (E_RNA)
where:
Base-Base interactions energy: -268.959
where: short stacking energy: -118.756
Base-Backbone interact. energy: -0.534
local terms energy: -122.044549
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -23.006
flat angles C4'-P-C4' energy: -24.023
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -29.188
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: 7
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -295.678610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.678610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.808382 (E_RNA)
where:
Base-Base interactions energy: -188.315
where: short stacking energy: -78.191
Base-Backbone interact. energy: 0.161
local terms energy: -110.398419
where:
bonds (distance) C4'-P energy: -25.383
bonds (distance) P-C4' energy: -28.592
flat angles C4'-P-C4' energy: -26.978
flat angles P-C4'-P energy: -16.586
tors. eta vs tors. theta energy: -12.860
Dist. restrs. and SS energy: 2.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -299.828911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.828911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.493226 (E_RNA)
where:
Base-Base interactions energy: -200.856
where: short stacking energy: -80.388
Base-Backbone interact. energy: -0.121
local terms energy: -99.515446
where:
bonds (distance) C4'-P energy: -24.492
bonds (distance) P-C4' energy: -16.398
flat angles C4'-P-C4' energy: -24.813
flat angles P-C4'-P energy: -16.208
tors. eta vs tors. theta energy: -17.604
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -308.039817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.039817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.828894 (E_RNA)
where:
Base-Base interactions energy: -213.613
where: short stacking energy: -83.638
Base-Backbone interact. energy: -2.109
local terms energy: -96.138126
where:
bonds (distance) C4'-P energy: -26.609
bonds (distance) P-C4' energy: -20.752
flat angles C4'-P-C4' energy: -16.199
flat angles P-C4'-P energy: -18.583
tors. eta vs tors. theta energy: -13.995
Dist. restrs. and SS energy: 3.789 (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: 6
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -266.237958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.237958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.137250 (E_RNA)
where:
Base-Base interactions energy: -182.586
where: short stacking energy: -74.032
Base-Backbone interact. energy: -1.695
local terms energy: -87.856332
where:
bonds (distance) C4'-P energy: -16.529
bonds (distance) P-C4' energy: -21.718
flat angles C4'-P-C4' energy: -25.473
flat angles P-C4'-P energy: -6.941
tors. eta vs tors. theta energy: -17.195
Dist. restrs. and SS energy: 5.899 (S_DIST_RNA)
chem. 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: -450.041324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.041324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.106914 (E_RNA)
where:
Base-Base interactions energy: -321.453
where: short stacking energy: -128.657
Base-Backbone interact. energy: -0.425
local terms energy: -130.229409
where:
bonds (distance) C4'-P energy: -27.110
bonds (distance) P-C4' energy: -27.781
flat angles C4'-P-C4' energy: -26.942
flat angles P-C4'-P energy: -16.368
tors. eta vs tors. theta energy: -32.028
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -447.956834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.956834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.411224 (E_RNA)
where:
Base-Base interactions energy: -315.267
where: short stacking energy: -130.650
Base-Backbone interact. energy: -2.202
local terms energy: -131.941979
where:
bonds (distance) C4'-P energy: -26.498
bonds (distance) P-C4' energy: -31.634
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -8.169
tors. eta vs tors. theta energy: -34.915
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: 3, replica: 2
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -420.939331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.939331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.078643 (E_RNA)
where:
Base-Base interactions energy: -288.090
where: short stacking energy: -120.809
Base-Backbone interact. energy: -0.438
local terms energy: -137.550142
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -30.372
flat angles C4'-P-C4' energy: -26.721
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -31.213
Dist. restrs. and SS energy: 5.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -371.304138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.304138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.837655 (E_RNA)
where:
Base-Base interactions energy: -260.560
where: short stacking energy: -107.740
Base-Backbone interact. energy: -0.239
local terms energy: -117.421317
where:
bonds (distance) C4'-P energy: -28.399
bonds (distance) P-C4' energy: -18.283
flat angles C4'-P-C4' energy: -27.994
flat angles P-C4'-P energy: -18.431
tors. eta vs tors. theta energy: -24.314
Dist. restrs. and SS energy: 6.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -325.432639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.432639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.209116 (E_RNA)
where:
Base-Base interactions energy: -210.122
where: short stacking energy: -97.025
Base-Backbone interact. energy: -1.804
local terms energy: -114.940791
where:
bonds (distance) C4'-P energy: -30.922
bonds (distance) P-C4' energy: -18.427
flat angles C4'-P-C4' energy: -25.737
flat angles P-C4'-P energy: -12.975
tors. eta vs tors. theta energy: -26.881
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -307.185007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.185007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.409125 (E_RNA)
where:
Base-Base interactions energy: -212.667
where: short stacking energy: -99.623
Base-Backbone interact. energy: -1.960
local terms energy: -93.782388
where:
bonds (distance) C4'-P energy: -19.666
bonds (distance) P-C4' energy: -15.927
flat angles C4'-P-C4' energy: -18.047
flat angles P-C4'-P energy: -18.593
tors. eta vs tors. theta energy: -21.549
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -297.298629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.298629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.654801 (E_RNA)
where:
Base-Base interactions energy: -202.305
where: short stacking energy: -82.276
Base-Backbone interact. energy: -0.407
local terms energy: -99.868116
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -21.593
flat angles C4'-P-C4' energy: -21.326
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -11.540
Dist. restrs. and SS energy: 3.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -287.214109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.214109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.000523 (E_RNA)
where:
Base-Base interactions energy: -191.304
where: short stacking energy: -78.613
Base-Backbone interact. energy: -1.150
local terms energy: -98.546198
where:
bonds (distance) C4'-P energy: -23.746
bonds (distance) P-C4' energy: -27.479
flat angles C4'-P-C4' energy: -21.750
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -13.704
Dist. restrs. and SS energy: 3.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -447.811687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.811687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.178919 (E_RNA)
where:
Base-Base interactions energy: -318.137
where: short stacking energy: -140.097
Base-Backbone interact. energy: -1.070
local terms energy: -131.577231
where:
bonds (distance) C4'-P energy: -28.310
bonds (distance) P-C4' energy: -19.374
flat angles C4'-P-C4' energy: -25.196
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -38.206
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -448.011123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.011123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.480985 (E_RNA)
where:
Base-Base interactions energy: -323.892
where: short stacking energy: -131.739
Base-Backbone interact. energy: -1.845
local terms energy: -123.743977
where:
bonds (distance) C4'-P energy: -21.260
bonds (distance) P-C4' energy: -16.463
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -16.519
tors. eta vs tors. theta energy: -37.077
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -408.000446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.000446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.474324 (E_RNA)
where:
Base-Base interactions energy: -272.205
where: short stacking energy: -110.645
Base-Backbone interact. energy: -2.005
local terms energy: -135.264571
where:
bonds (distance) C4'-P energy: -26.141
bonds (distance) P-C4' energy: -32.352
flat angles C4'-P-C4' energy: -27.876
flat angles P-C4'-P energy: -18.144
tors. eta vs tors. theta energy: -30.751
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -373.088020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.088020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.150973 (E_RNA)
where:
Base-Base interactions energy: -259.993
where: short stacking energy: -111.212
Base-Backbone interact. energy: -1.144
local terms energy: -121.493907
where:
bonds (distance) C4'-P energy: -27.948
bonds (distance) P-C4' energy: -22.439
flat angles C4'-P-C4' energy: -29.315
flat angles P-C4'-P energy: -15.194
tors. eta vs tors. theta energy: -26.598
Dist. restrs. and SS energy: 9.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -315.573799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.573799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.678657 (E_RNA)
where:
Base-Base interactions energy: -207.064
where: short stacking energy: -85.565
Base-Backbone interact. energy: -0.575
local terms energy: -109.039137
where:
bonds (distance) C4'-P energy: -20.890
bonds (distance) P-C4' energy: -21.236
flat angles C4'-P-C4' energy: -23.511
flat angles P-C4'-P energy: -19.053
tors. eta vs tors. theta energy: -24.349
Dist. restrs. and SS energy: 1.105 (S_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: -295.153290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.153290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.795569 (E_RNA)
where:
Base-Base interactions energy: -198.597
where: short stacking energy: -89.102
Base-Backbone interact. energy: -0.097
local terms energy: -98.101549
where:
bonds (distance) C4'-P energy: -20.755
bonds (distance) P-C4' energy: -18.603
flat angles C4'-P-C4' energy: -25.721
flat angles P-C4'-P energy: -16.690
tors. eta vs tors. theta energy: -16.333
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -278.129614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.129614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.543456 (E_RNA)
where:
Base-Base interactions energy: -184.132
where: short stacking energy: -85.979
Base-Backbone interact. energy: 2.354
local terms energy: -96.765208
where:
bonds (distance) C4'-P energy: -21.655
bonds (distance) P-C4' energy: -25.361
flat angles C4'-P-C4' energy: -25.900
flat angles P-C4'-P energy: -14.442
tors. eta vs tors. theta energy: -9.408
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -276.195719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.195719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.053510 (E_RNA)
where:
Base-Base interactions energy: -182.119
where: short stacking energy: -75.781
Base-Backbone interact. energy: -0.433
local terms energy: -97.501594
where:
bonds (distance) C4'-P energy: -19.042
bonds (distance) P-C4' energy: -29.123
flat angles C4'-P-C4' energy: -22.182
flat angles P-C4'-P energy: -15.370
tors. eta vs tors. theta energy: -11.785
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: 1, replica: 4
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -458.436713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.436713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.756170 (E_RNA)
where:
Base-Base interactions energy: -320.203
where: short stacking energy: -131.698
Base-Backbone interact. energy: -0.987
local terms energy: -138.565526
where:
bonds (distance) C4'-P energy: -27.160
bonds (distance) P-C4' energy: -22.687
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -36.739
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: 2, replica: 1
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -450.883233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.883233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.883645 (E_RNA)
where:
Base-Base interactions energy: -323.251
where: short stacking energy: -128.090
Base-Backbone interact. energy: -2.505
local terms energy: -127.128081
where:
bonds (distance) C4'-P energy: -26.446
bonds (distance) P-C4' energy: -25.301
flat angles C4'-P-C4' energy: -25.211
flat angles P-C4'-P energy: -17.204
tors. eta vs tors. theta energy: -32.966
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: 3, replica: 2
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -408.625713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.625713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.749772 (E_RNA)
where:
Base-Base interactions energy: -271.003
where: short stacking energy: -114.447
Base-Backbone interact. energy: 3.047
local terms energy: -142.793358
where:
bonds (distance) C4'-P energy: -27.399
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -30.491
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -33.339
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: 3
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -389.181118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.181118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.410867 (E_RNA)
where:
Base-Base interactions energy: -276.685
where: short stacking energy: -109.904
Base-Backbone interact. energy: -0.977
local terms energy: -117.748836
where:
bonds (distance) C4'-P energy: -23.071
bonds (distance) P-C4' energy: -31.233
flat angles C4'-P-C4' energy: -16.242
flat angles P-C4'-P energy: -16.125
tors. eta vs tors. theta energy: -31.079
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: 5, replica: 7
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -309.264660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.264660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.646458 (E_RNA)
where:
Base-Base interactions energy: -201.287
where: short stacking energy: -86.559
Base-Backbone interact. energy: -0.522
local terms energy: -110.921919
where:
bonds (distance) C4'-P energy: -21.687
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -25.928
flat angles P-C4'-P energy: -17.141
tors. eta vs tors. theta energy: -15.524
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -304.257549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.257549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.111070 (E_RNA)
where:
Base-Base interactions energy: -204.847
where: short stacking energy: -86.194
Base-Backbone interact. energy: -0.817
local terms energy: -104.447122
where:
bonds (distance) C4'-P energy: -21.259
bonds (distance) P-C4' energy: -29.322
flat angles C4'-P-C4' energy: -23.775
flat angles P-C4'-P energy: -14.187
tors. eta vs tors. theta energy: -15.904
Dist. restrs. and SS energy: 5.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -280.056638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.056638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.732581 (E_RNA)
where:
Base-Base interactions energy: -182.995
where: short stacking energy: -82.670
Base-Backbone interact. energy: -0.194
local terms energy: -97.544231
where:
bonds (distance) C4'-P energy: -22.950
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -19.290
flat angles P-C4'-P energy: -18.908
tors. eta vs tors. theta energy: -11.907
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: 8, replica: 8
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -271.714844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.714844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.566471 (E_RNA)
where:
Base-Base interactions energy: -179.070
where: short stacking energy: -75.664
Base-Backbone interact. energy: -1.228
local terms energy: -95.268314
where:
bonds (distance) C4'-P energy: -24.688
bonds (distance) P-C4' energy: -27.810
flat angles C4'-P-C4' energy: -19.781
flat angles P-C4'-P energy: -11.082
tors. eta vs tors. theta energy: -11.908
Dist. restrs. and SS energy: 3.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -457.443380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.443380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.861235 (E_RNA)
where:
Base-Base interactions energy: -325.052
where: short stacking energy: -134.123
Base-Backbone interact. energy: -1.669
local terms energy: -132.140753
where:
bonds (distance) C4'-P energy: -25.463
bonds (distance) P-C4' energy: -26.051
flat angles C4'-P-C4' energy: -24.591
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -33.548
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -448.848969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.848969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.500907 (E_RNA)
where:
Base-Base interactions energy: -316.959
where: short stacking energy: -129.925
Base-Backbone interact. energy: -1.955
local terms energy: -132.586911
where:
bonds (distance) C4'-P energy: -21.154
bonds (distance) P-C4' energy: -33.526
flat angles C4'-P-C4' energy: -28.187
flat angles P-C4'-P energy: -17.450
tors. eta vs tors. theta energy: -32.269
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: 3, replica: 2
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -418.137436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.137436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.861806 (E_RNA)
where:
Base-Base interactions energy: -285.072
where: short stacking energy: -124.893
Base-Backbone interact. energy: 0.626
local terms energy: -136.415847
where:
bonds (distance) C4'-P energy: -23.752
bonds (distance) P-C4' energy: -29.090
flat angles C4'-P-C4' energy: -30.909
flat angles P-C4'-P energy: -16.614
tors. eta vs tors. theta energy: -36.050
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -399.147744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.147744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.555213 (E_RNA)
where:
Base-Base interactions energy: -283.641
where: short stacking energy: -123.864
Base-Backbone interact. energy: -1.856
local terms energy: -124.057707
where:
bonds (distance) C4'-P energy: -17.907
bonds (distance) P-C4' energy: -23.324
flat angles C4'-P-C4' energy: -32.318
flat angles P-C4'-P energy: -16.764
tors. eta vs tors. theta energy: -33.744
Dist. restrs. and SS energy: 10.407 (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: 7
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -320.479440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.479440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.734669 (E_RNA)
where:
Base-Base interactions energy: -206.431
where: short stacking energy: -103.950
Base-Backbone interact. energy: -0.984
local terms energy: -117.687503
where:
bonds (distance) C4'-P energy: -22.404
bonds (distance) P-C4' energy: -25.826
flat angles C4'-P-C4' energy: -23.317
flat angles P-C4'-P energy: -18.678
tors. eta vs tors. theta energy: -27.463
Dist. restrs. and SS energy: 4.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -302.387311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.387311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.227749 (E_RNA)
where:
Base-Base interactions energy: -197.178
where: short stacking energy: -88.549
Base-Backbone interact. energy: -2.385
local terms energy: -104.664232
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -21.211
flat angles C4'-P-C4' energy: -24.001
flat angles P-C4'-P energy: -15.403
tors. eta vs tors. theta energy: -18.511
Dist. restrs. and SS energy: 1.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -292.014011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.014011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.500237 (E_RNA)
where:
Base-Base interactions energy: -193.200
where: short stacking energy: -80.682
Base-Backbone interact. energy: -0.198
local terms energy: -101.102183
where:
bonds (distance) C4'-P energy: -22.477
bonds (distance) P-C4' energy: -25.482
flat angles C4'-P-C4' energy: -17.548
flat angles P-C4'-P energy: -15.417
tors. eta vs tors. theta energy: -20.179
Dist. restrs. and SS energy: 2.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -274.852658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.852658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.325142 (E_RNA)
where:
Base-Base interactions energy: -186.733
where: short stacking energy: -69.119
Base-Backbone interact. energy: -0.864
local terms energy: -89.859576
where:
bonds (distance) C4'-P energy: -24.463
bonds (distance) P-C4' energy: -21.525
flat angles C4'-P-C4' energy: -22.728
flat angles P-C4'-P energy: -5.240
tors. eta vs tors. theta energy: -15.904
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -450.726251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.726251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.195068 (E_RNA)
where:
Base-Base interactions energy: -313.968
where: short stacking energy: -131.393
Base-Backbone interact. energy: -1.772
local terms energy: -137.455387
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -25.832
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -18.199
tors. eta vs tors. theta energy: -34.736
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: 2, replica: 1
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -451.185467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.185467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.217631 (E_RNA)
where:
Base-Base interactions energy: -325.661
where: short stacking energy: -132.905
Base-Backbone interact. energy: 0.382
local terms energy: -127.939327
where:
bonds (distance) C4'-P energy: -23.537
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -32.716
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: 3, replica: 2
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -423.819137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.819137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.170854 (E_RNA)
where:
Base-Base interactions energy: -297.838
where: short stacking energy: -125.185
Base-Backbone interact. energy: -0.594
local terms energy: -128.268597
where:
bonds (distance) C4'-P energy: -21.223
bonds (distance) P-C4' energy: -22.407
flat angles C4'-P-C4' energy: -26.252
flat angles P-C4'-P energy: -24.540
tors. eta vs tors. theta energy: -33.847
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -324.315220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.315220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.574401 (E_RNA)
where:
Base-Base interactions energy: -211.738
where: short stacking energy: -100.390
Base-Backbone interact. energy: -0.866
local terms energy: -114.187459
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -24.564
flat angles C4'-P-C4' energy: -28.232
flat angles P-C4'-P energy: -11.427
tors. eta vs tors. theta energy: -22.831
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -389.734821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.734821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.992906 (E_RNA)
where:
Base-Base interactions energy: -276.034
where: short stacking energy: -109.442
Base-Backbone interact. energy: -1.403
local terms energy: -118.556094
where:
bonds (distance) C4'-P energy: -19.491
bonds (distance) P-C4' energy: -28.406
flat angles C4'-P-C4' energy: -26.290
flat angles P-C4'-P energy: -17.419
tors. eta vs tors. theta energy: -26.951
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: 6, replica: 6
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -290.665614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.665614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.519960 (E_RNA)
where:
Base-Base interactions energy: -194.677
where: short stacking energy: -85.744
Base-Backbone interact. energy: 1.442
local terms energy: -98.477088
where:
bonds (distance) C4'-P energy: -20.955
bonds (distance) P-C4' energy: -17.993
flat angles C4'-P-C4' energy: -18.881
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -20.442
Dist. restrs. and SS energy: 0.854 (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: 249
Temperature: 1.285714
Total energy: -279.833723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.833723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.676288 (E_RNA)
where:
Base-Base interactions energy: -197.930
where: short stacking energy: -83.163
Base-Backbone interact. energy: 2.237
local terms energy: -85.983118
where:
bonds (distance) C4'-P energy: -10.314
bonds (distance) P-C4' energy: -19.246
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -17.667
tors. eta vs tors. theta energy: -10.623
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -249.517547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.517547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.403371 (E_RNA)
where:
Base-Base interactions energy: -164.876
where: short stacking energy: -61.446
Base-Backbone interact. energy: 0.959
local terms energy: -89.486907
where:
bonds (distance) C4'-P energy: -15.065
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -26.458
flat angles P-C4'-P energy: -16.897
tors. eta vs tors. theta energy: -6.094
Dist. restrs. and SS energy: 3.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -461.066382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.066382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.959087 (E_RNA)
where:
Base-Base interactions energy: -337.993
where: short stacking energy: -133.704
Base-Backbone interact. energy: -0.537
local terms energy: -124.429073
where:
bonds (distance) C4'-P energy: -16.255
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -26.942
flat angles P-C4'-P energy: -18.399
tors. eta vs tors. theta energy: -34.694
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -456.213578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.213578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.436911 (E_RNA)
where:
Base-Base interactions energy: -313.293
where: short stacking energy: -137.030
Base-Backbone interact. energy: -1.370
local terms energy: -143.810840
where:
bonds (distance) C4'-P energy: -25.765
bonds (distance) P-C4' energy: -30.664
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -19.881
tors. eta vs tors. theta energy: -36.902
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -410.211939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.211939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.325179 (E_RNA)
where:
Base-Base interactions energy: -277.737
where: short stacking energy: -119.852
Base-Backbone interact. energy: -0.845
local terms energy: -132.743612
where:
bonds (distance) C4'-P energy: -21.228
bonds (distance) P-C4' energy: -32.394
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -30.157
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -321.600867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.600867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.899737 (E_RNA)
where:
Base-Base interactions energy: -199.714
where: short stacking energy: -87.711
Base-Backbone interact. energy: -0.668
local terms energy: -122.516974
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -24.333
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -22.695
tors. eta vs tors. theta energy: -20.508
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: 3
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -376.834842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.834842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.313859 (E_RNA)
where:
Base-Base interactions energy: -270.658
where: short stacking energy: -115.779
Base-Backbone interact. energy: -0.670
local terms energy: -111.985876
where:
bonds (distance) C4'-P energy: -21.870
bonds (distance) P-C4' energy: -21.639
flat angles C4'-P-C4' energy: -24.443
flat angles P-C4'-P energy: -14.537
tors. eta vs tors. theta energy: -29.497
Dist. restrs. and SS energy: 6.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -302.368208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.368208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.817202 (E_RNA)
where:
Base-Base interactions energy: -201.638
where: short stacking energy: -93.178
Base-Backbone interact. energy: -0.505
local terms energy: -100.674259
where:
bonds (distance) C4'-P energy: -17.174
bonds (distance) P-C4' energy: -24.100
flat angles C4'-P-C4' energy: -23.886
flat angles P-C4'-P energy: -18.779
tors. eta vs tors. theta energy: -16.735
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -286.289870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.289870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.964923 (E_RNA)
where:
Base-Base interactions energy: -189.524
where: short stacking energy: -83.035
Base-Backbone interact. energy: -0.876
local terms energy: -102.565235
where:
bonds (distance) C4'-P energy: -17.683
bonds (distance) P-C4' energy: -28.382
flat angles C4'-P-C4' energy: -20.475
flat angles P-C4'-P energy: -19.903
tors. eta vs tors. theta energy: -16.123
Dist. restrs. and SS energy: 6.675 (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: 250
Temperature: 1.350000
Total energy: -282.447590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.447590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.033317 (E_RNA)
where:
Base-Base interactions energy: -196.754
where: short stacking energy: -87.223
Base-Backbone interact. energy: -0.543
local terms energy: -88.382247
where:
bonds (distance) C4'-P energy: -17.242
bonds (distance) P-C4' energy: -20.215
flat angles C4'-P-C4' energy: -24.925
flat angles P-C4'-P energy: -15.499
tors. eta vs tors. theta energy: -10.502
Dist. restrs. and SS energy: 2.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -475.262704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.262704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.327093 (E_RNA)
where:
Base-Base interactions energy: -333.243
where: short stacking energy: -134.716
Base-Backbone interact. energy: -0.495
local terms energy: -143.589852
where:
bonds (distance) C4'-P energy: -27.645
bonds (distance) P-C4' energy: -24.868
flat angles C4'-P-C4' energy: -31.618
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -38.751
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: 2, replica: 4
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -447.653751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.653751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.497540 (E_RNA)
where:
Base-Base interactions energy: -305.515
where: short stacking energy: -127.999
Base-Backbone interact. energy: -0.861
local terms energy: -143.316310
where:
bonds (distance) C4'-P energy: -27.587
bonds (distance) P-C4' energy: -24.359
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -21.302
tors. eta vs tors. theta energy: -39.768
Dist. restrs. and SS energy: 1.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -406.735686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.735686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.822891 (E_RNA)
where:
Base-Base interactions energy: -284.322
where: short stacking energy: -122.319
Base-Backbone interact. energy: -1.369
local terms energy: -124.893344
where:
bonds (distance) C4'-P energy: -23.911
bonds (distance) P-C4' energy: -23.108
flat angles C4'-P-C4' energy: -27.503
flat angles P-C4'-P energy: -19.060
tors. eta vs tors. theta energy: -31.311
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -395.767507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.767507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.647443 (E_RNA)
where:
Base-Base interactions energy: -270.268
where: short stacking energy: -114.270
Base-Backbone interact. energy: -0.018
local terms energy: -131.361806
where:
bonds (distance) C4'-P energy: -30.761
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -24.913
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -29.627
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: 5, replica: 7
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -310.166897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.166897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.748899 (E_RNA)
where:
Base-Base interactions energy: -208.242
where: short stacking energy: -97.214
Base-Backbone interact. energy: -0.435
local terms energy: -106.071614
where:
bonds (distance) C4'-P energy: -22.092
bonds (distance) P-C4' energy: -22.487
flat angles C4'-P-C4' energy: -27.376
flat angles P-C4'-P energy: -11.049
tors. eta vs tors. theta energy: -23.068
Dist. restrs. and SS energy: 4.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -280.409981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.409981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.241501 (E_RNA)
where:
Base-Base interactions energy: -171.670
where: short stacking energy: -78.553
Base-Backbone interact. energy: 1.008
local terms energy: -115.578587
where:
bonds (distance) C4'-P energy: -27.200
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -28.025
flat angles P-C4'-P energy: -18.292
tors. eta vs tors. theta energy: -14.237
Dist. restrs. and SS energy: 5.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -286.145555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.145555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.875567 (E_RNA)
where:
Base-Base interactions energy: -188.270
where: short stacking energy: -75.015
Base-Backbone interact. energy: -0.536
local terms energy: -104.608245
where:
bonds (distance) C4'-P energy: -31.746
bonds (distance) P-C4' energy: -31.303
flat angles C4'-P-C4' energy: -19.818
flat angles P-C4'-P energy: -10.747
tors. eta vs tors. theta energy: -10.993
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -273.252460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.252460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.433230 (E_RNA)
where:
Base-Base interactions energy: -175.439
where: short stacking energy: -83.600
Base-Backbone interact. energy: 1.312
local terms energy: -100.306306
where:
bonds (distance) C4'-P energy: -20.108
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -19.223
flat angles P-C4'-P energy: -17.661
tors. eta vs tors. theta energy: -15.034
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -454.253021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.253021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.757320 (E_RNA)
where:
Base-Base interactions energy: -302.652
where: short stacking energy: -127.604
Base-Backbone interact. energy: -1.284
local terms energy: -153.821389
where:
bonds (distance) C4'-P energy: -30.884
bonds (distance) P-C4' energy: -33.468
flat angles C4'-P-C4' energy: -30.750
flat angles P-C4'-P energy: -19.724
tors. eta vs tors. theta energy: -38.995
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: 2, replica: 1
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -447.943937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.943937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.296766 (E_RNA)
where:
Base-Base interactions energy: -314.583
where: short stacking energy: -128.255
Base-Backbone interact. energy: -0.086
local terms energy: -134.628201
where:
bonds (distance) C4'-P energy: -27.233
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -23.915
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -33.879
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: 3, replica: 2
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -409.405214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.405214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.706730 (E_RNA)
where:
Base-Base interactions energy: -284.608
where: short stacking energy: -117.629
Base-Backbone interact. energy: 0.070
local terms energy: -126.168688
where:
bonds (distance) C4'-P energy: -27.589
bonds (distance) P-C4' energy: -25.648
flat angles C4'-P-C4' energy: -29.082
flat angles P-C4'-P energy: -13.727
tors. eta vs tors. theta energy: -30.122
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: 252
Temperature: 1.092857
Total energy: -395.701829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.701829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.841017 (E_RNA)
where:
Base-Base interactions energy: -278.910
where: short stacking energy: -113.354
Base-Backbone interact. energy: -0.588
local terms energy: -127.343268
where:
bonds (distance) C4'-P energy: -21.542
bonds (distance) P-C4' energy: -24.509
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -19.070
tors. eta vs tors. theta energy: -30.479
Dist. restrs. and SS energy: 11.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -296.673926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.673926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.956211 (E_RNA)
where:
Base-Base interactions energy: -194.928
where: short stacking energy: -93.026
Base-Backbone interact. energy: 0.267
local terms energy: -109.294979
where:
bonds (distance) C4'-P energy: -25.276
bonds (distance) P-C4' energy: -27.667
flat angles C4'-P-C4' energy: -26.464
flat angles P-C4'-P energy: -7.980
tors. eta vs tors. theta energy: -21.908
Dist. restrs. and SS energy: 7.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -308.584240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.584240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.002728 (E_RNA)
where:
Base-Base interactions energy: -205.546
where: short stacking energy: -92.655
Base-Backbone interact. energy: -0.681
local terms energy: -104.776245
where:
bonds (distance) C4'-P energy: -18.639
bonds (distance) P-C4' energy: -26.853
flat angles C4'-P-C4' energy: -21.251
flat angles P-C4'-P energy: -16.434
tors. eta vs tors. theta energy: -21.600
Dist. restrs. and SS energy: 2.418 (S_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: 252
Temperature: 1.285714
Total energy: -268.344132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.344132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.649268 (E_RNA)
where:
Base-Base interactions energy: -162.121
where: short stacking energy: -67.024
Base-Backbone interact. energy: -0.474
local terms energy: -109.514906
where:
bonds (distance) C4'-P energy: -22.458
bonds (distance) P-C4' energy: -28.819
flat angles C4'-P-C4' energy: -23.546
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -15.514
Dist. restrs. and SS energy: 3.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -266.091747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.091747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.716774 (E_RNA)
where:
Base-Base interactions energy: -184.844
where: short stacking energy: -86.247
Base-Backbone interact. energy: -0.736
local terms energy: -85.136212
where:
bonds (distance) C4'-P energy: -8.628
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -27.947
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -11.184
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: 1, replica: 4
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -450.850650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.850650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.211710 (E_RNA)
where:
Base-Base interactions energy: -303.807
where: short stacking energy: -129.014
Base-Backbone interact. energy: 0.394
local terms energy: -150.798378
where:
bonds (distance) C4'-P energy: -31.907
bonds (distance) P-C4' energy: -28.174
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -19.997
tors. eta vs tors. theta energy: -39.315
Dist. restrs. and SS energy: 3.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -467.233997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.233997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.444511 (E_RNA)
where:
Base-Base interactions energy: -324.584
where: short stacking energy: -134.108
Base-Backbone interact. energy: -0.096
local terms energy: -144.764451
where:
bonds (distance) C4'-P energy: -31.200
bonds (distance) P-C4' energy: -30.745
flat angles C4'-P-C4' energy: -31.591
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -31.278
Dist. restrs. and SS energy: 2.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -423.014367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.014367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.261575 (E_RNA)
where:
Base-Base interactions energy: -301.125
where: short stacking energy: -123.228
Base-Backbone interact. energy: -1.164
local terms energy: -122.973228
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -25.297
flat angles C4'-P-C4' energy: -26.932
flat angles P-C4'-P energy: -12.164
tors. eta vs tors. theta energy: -31.871
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -397.436846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.436846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.750842 (E_RNA)
where:
Base-Base interactions energy: -278.470
where: short stacking energy: -111.479
Base-Backbone interact. energy: -0.099
local terms energy: -127.182004
where:
bonds (distance) C4'-P energy: -27.206
bonds (distance) P-C4' energy: -24.156
flat angles C4'-P-C4' energy: -27.902
flat angles P-C4'-P energy: -14.690
tors. eta vs tors. theta energy: -33.228
Dist. restrs. and SS energy: 8.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -291.718952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.718952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.775752 (E_RNA)
where:
Base-Base interactions energy: -192.543
where: short stacking energy: -74.756
Base-Backbone interact. energy: -0.372
local terms energy: -98.860611
where:
bonds (distance) C4'-P energy: -21.570
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -25.574
flat angles P-C4'-P energy: -15.048
tors. eta vs tors. theta energy: -10.374
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: 7
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -297.429931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.429931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.255907 (E_RNA)
where:
Base-Base interactions energy: -207.023
where: short stacking energy: -90.970
Base-Backbone interact. energy: -0.897
local terms energy: -94.335190
where:
bonds (distance) C4'-P energy: -25.955
bonds (distance) P-C4' energy: -21.748
flat angles C4'-P-C4' energy: -18.247
flat angles P-C4'-P energy: -12.805
tors. eta vs tors. theta energy: -15.582
Dist. restrs. and SS energy: 4.826 (S_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: -298.104766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.104766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.986965 (E_RNA)
where:
Base-Base interactions energy: -194.740
where: short stacking energy: -87.356
Base-Backbone interact. energy: -0.127
local terms energy: -106.120162
where:
bonds (distance) C4'-P energy: -15.843
bonds (distance) P-C4' energy: -27.082
flat angles C4'-P-C4' energy: -24.429
flat angles P-C4'-P energy: -18.802
tors. eta vs tors. theta energy: -19.964
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: 8, replica: 5
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -261.351862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.351862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.332406 (E_RNA)
where:
Base-Base interactions energy: -181.775
where: short stacking energy: -75.388
Base-Backbone interact. energy: 0.037
local terms energy: -83.594721
where:
bonds (distance) C4'-P energy: -20.145
bonds (distance) P-C4' energy: -19.031
flat angles C4'-P-C4' energy: -17.861
flat angles P-C4'-P energy: -18.219
tors. eta vs tors. theta energy: -8.339
Dist. restrs. and SS energy: 3.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -447.333378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.333378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.518647 (E_RNA)
where:
Base-Base interactions energy: -309.114
where: short stacking energy: -128.742
Base-Backbone interact. energy: -0.672
local terms energy: -140.732690
where:
bonds (distance) C4'-P energy: -24.109
bonds (distance) P-C4' energy: -30.122
flat angles C4'-P-C4' energy: -27.086
flat angles P-C4'-P energy: -17.911
tors. eta vs tors. theta energy: -41.505
Dist. restrs. and SS energy: 3.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -452.228541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.228541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.014191 (E_RNA)
where:
Base-Base interactions energy: -311.910
where: short stacking energy: -126.688
Base-Backbone interact. energy: -1.110
local terms energy: -140.993731
where:
bonds (distance) C4'-P energy: -25.429
bonds (distance) P-C4' energy: -30.426
flat angles C4'-P-C4' energy: -27.858
flat angles P-C4'-P energy: -20.596
tors. eta vs tors. theta energy: -36.685
Dist. restrs. and SS energy: 1.786 (S_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: 254
Temperature: 1.028571
Total energy: -399.337939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.337939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.942519 (E_RNA)
where:
Base-Base interactions energy: -280.994
where: short stacking energy: -118.428
Base-Backbone interact. energy: -1.182
local terms energy: -120.766830
where:
bonds (distance) C4'-P energy: -26.973
bonds (distance) P-C4' energy: -28.819
flat angles C4'-P-C4' energy: -20.734
flat angles P-C4'-P energy: -15.062
tors. eta vs tors. theta energy: -29.179
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -419.172850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.172850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.229996 (E_RNA)
where:
Base-Base interactions energy: -306.124
where: short stacking energy: -125.511
Base-Backbone interact. energy: -0.950
local terms energy: -114.156649
where:
bonds (distance) C4'-P energy: -19.231
bonds (distance) P-C4' energy: -20.634
flat angles C4'-P-C4' energy: -24.476
flat angles P-C4'-P energy: -16.994
tors. eta vs tors. theta energy: -32.822
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: 5, replica: 7
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -313.243134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.243134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.288906 (E_RNA)
where:
Base-Base interactions energy: -203.721
where: short stacking energy: -76.686
Base-Backbone interact. energy: 1.454
local terms energy: -114.021789
where:
bonds (distance) C4'-P energy: -26.413
bonds (distance) P-C4' energy: -22.078
flat angles C4'-P-C4' energy: -28.697
flat angles P-C4'-P energy: -18.332
tors. eta vs tors. theta energy: -18.502
Dist. restrs. and SS energy: 3.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -282.805642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.805642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.432724 (E_RNA)
where:
Base-Base interactions energy: -182.477
where: short stacking energy: -79.790
Base-Backbone interact. energy: -0.962
local terms energy: -105.073172
where:
bonds (distance) C4'-P energy: -30.036
bonds (distance) P-C4' energy: -19.052
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -10.003
tors. eta vs tors. theta energy: -17.276
Dist. restrs. and SS energy: 5.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -303.707852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.707852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.768022 (E_RNA)
where:
Base-Base interactions energy: -223.515
where: short stacking energy: -85.008
Base-Backbone interact. energy: -1.368
local terms energy: -79.885284
where:
bonds (distance) C4'-P energy: -14.051
bonds (distance) P-C4' energy: -21.199
flat angles C4'-P-C4' energy: -21.247
flat angles P-C4'-P energy: -12.331
tors. eta vs tors. theta energy: -11.058
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: 8, replica: 5
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -269.717878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.717878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.141424 (E_RNA)
where:
Base-Base interactions energy: -191.782
where: short stacking energy: -84.808
Base-Backbone interact. energy: 0.292
local terms energy: -79.652027
where:
bonds (distance) C4'-P energy: -12.074
bonds (distance) P-C4' energy: -16.059
flat angles C4'-P-C4' energy: -24.655
flat angles P-C4'-P energy: -12.470
tors. eta vs tors. theta energy: -14.393
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -452.154261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.154261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.612881 (E_RNA)
where:
Base-Base interactions energy: -313.824
where: short stacking energy: -134.473
Base-Backbone interact. energy: -0.266
local terms energy: -142.880575
where:
bonds (distance) C4'-P energy: -25.314
bonds (distance) P-C4' energy: -31.607
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -15.527
tors. eta vs tors. theta energy: -38.277
Dist. restrs. and SS energy: 3.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -424.383233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.383233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.747424 (E_RNA)
where:
Base-Base interactions energy: -297.809
where: short stacking energy: -125.715
Base-Backbone interact. energy: 0.897
local terms energy: -131.835478
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -23.905
flat angles C4'-P-C4' energy: -25.093
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -34.747
Dist. restrs. and SS energy: 4.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -444.831626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.831626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.814689 (E_RNA)
where:
Base-Base interactions energy: -305.588
where: short stacking energy: -128.562
Base-Backbone interact. energy: -0.561
local terms energy: -140.665638
where:
bonds (distance) C4'-P energy: -24.017
bonds (distance) P-C4' energy: -30.684
flat angles C4'-P-C4' energy: -32.403
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -32.364
Dist. restrs. and SS energy: 1.983 (S_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: -413.405036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.405036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.138626 (E_RNA)
where:
Base-Base interactions energy: -298.848
where: short stacking energy: -125.837
Base-Backbone interact. energy: -0.533
local terms energy: -115.757514
where:
bonds (distance) C4'-P energy: -25.177
bonds (distance) P-C4' energy: -26.449
flat angles C4'-P-C4' energy: -25.755
flat angles P-C4'-P energy: -10.800
tors. eta vs tors. theta energy: -27.576
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: 5, replica: 7
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -316.933904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.933904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.386826 (E_RNA)
where:
Base-Base interactions energy: -210.847
where: short stacking energy: -96.168
Base-Backbone interact. energy: -0.014
local terms energy: -110.526485
where:
bonds (distance) C4'-P energy: -23.227
bonds (distance) P-C4' energy: -22.760
flat angles C4'-P-C4' energy: -26.802
flat angles P-C4'-P energy: -14.744
tors. eta vs tors. theta energy: -22.993
Dist. restrs. and SS energy: 4.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -298.131308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.131308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.713967 (E_RNA)
where:
Base-Base interactions energy: -192.541
where: short stacking energy: -89.376
Base-Backbone interact. energy: -0.152
local terms energy: -109.021730
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -24.574
flat angles C4'-P-C4' energy: -21.097
flat angles P-C4'-P energy: -18.068
tors. eta vs tors. theta energy: -18.654
Dist. restrs. and SS energy: 3.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -288.098800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.098800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.293769 (E_RNA)
where:
Base-Base interactions energy: -191.249
where: short stacking energy: -84.920
Base-Backbone interact. energy: -0.877
local terms energy: -97.362669
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -25.951
flat angles P-C4'-P energy: -17.662
tors. eta vs tors. theta energy: -8.509
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -269.004237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.004237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.488912 (E_RNA)
where:
Base-Base interactions energy: -174.251
where: short stacking energy: -72.663
Base-Backbone interact. energy: -0.261
local terms energy: -98.977064
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -27.867
flat angles C4'-P-C4' energy: -17.582
flat angles P-C4'-P energy: -17.063
tors. eta vs tors. theta energy: -9.871
Dist. restrs. and SS energy: 4.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -437.503934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.503934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.548702 (E_RNA)
where:
Base-Base interactions energy: -294.548
where: short stacking energy: -129.871
Base-Backbone interact. energy: -0.355
local terms energy: -144.645393
where:
bonds (distance) C4'-P energy: -29.510
bonds (distance) P-C4' energy: -29.714
flat angles C4'-P-C4' energy: -25.697
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -36.784
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -441.730044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.730044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.485912 (E_RNA)
where:
Base-Base interactions energy: -307.863
where: short stacking energy: -136.755
Base-Backbone interact. energy: 0.704
local terms energy: -139.198461
where:
bonds (distance) C4'-P energy: -30.285
bonds (distance) P-C4' energy: -31.118
flat angles C4'-P-C4' energy: -25.012
flat angles P-C4'-P energy: -18.322
tors. eta vs tors. theta energy: -34.461
Dist. restrs. and SS energy: 2.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -458.299385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.299385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.997862 (E_RNA)
where:
Base-Base interactions energy: -328.805
where: short stacking energy: -141.643
Base-Backbone interact. energy: -0.781
local terms energy: -130.411617
where:
bonds (distance) C4'-P energy: -26.030
bonds (distance) P-C4' energy: -21.869
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -17.886
tors. eta vs tors. theta energy: -36.253
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -416.205011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.205011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.672749 (E_RNA)
where:
Base-Base interactions energy: -291.260
where: short stacking energy: -115.591
Base-Backbone interact. energy: -0.174
local terms energy: -126.239453
where:
bonds (distance) C4'-P energy: -23.076
bonds (distance) P-C4' energy: -25.795
flat angles C4'-P-C4' energy: -30.598
flat angles P-C4'-P energy: -20.068
tors. eta vs tors. theta energy: -26.702
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: 5, replica: 6
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -321.419032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.419032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.565012 (E_RNA)
where:
Base-Base interactions energy: -219.988
where: short stacking energy: -105.775
Base-Backbone interact. energy: -1.359
local terms energy: -101.217334
where:
bonds (distance) C4'-P energy: -21.798
bonds (distance) P-C4' energy: -15.865
flat angles C4'-P-C4' energy: -27.144
flat angles P-C4'-P energy: -17.570
tors. eta vs tors. theta energy: -18.841
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -316.511159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.511159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.483702 (E_RNA)
where:
Base-Base interactions energy: -196.058
where: short stacking energy: -82.593
Base-Backbone interact. energy: 0.020
local terms energy: -124.446143
where:
bonds (distance) C4'-P energy: -22.382
bonds (distance) P-C4' energy: -29.150
flat angles C4'-P-C4' energy: -23.160
flat angles P-C4'-P energy: -24.038
tors. eta vs tors. theta energy: -25.715
Dist. restrs. and SS energy: 3.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -281.340759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.340759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.761204 (E_RNA)
where:
Base-Base interactions energy: -187.961
where: short stacking energy: -72.221
Base-Backbone interact. energy: -0.630
local terms energy: -93.243359
where:
bonds (distance) C4'-P energy: -16.631
bonds (distance) P-C4' energy: -28.795
flat angles C4'-P-C4' energy: -21.952
flat angles P-C4'-P energy: -13.713
tors. eta vs tors. theta energy: -12.153
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -281.633256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.633256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.205037 (E_RNA)
where:
Base-Base interactions energy: -191.238
where: short stacking energy: -86.257
Base-Backbone interact. energy: -0.597
local terms energy: -91.369835
where:
bonds (distance) C4'-P energy: -22.035
bonds (distance) P-C4' energy: -20.993
flat angles C4'-P-C4' energy: -19.430
flat angles P-C4'-P energy: -14.633
tors. eta vs tors. theta energy: -14.279
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: 1, replica: 3
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -428.911557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.911557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.787926 (E_RNA)
where:
Base-Base interactions energy: -288.666
where: short stacking energy: -125.772
Base-Backbone interact. energy: -0.166
local terms energy: -142.956302
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -31.177
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -23.403
tors. eta vs tors. theta energy: -35.929
Dist. restrs. and SS energy: 2.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -433.504859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.504859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.733754 (E_RNA)
where:
Base-Base interactions energy: -300.909
where: short stacking energy: -129.372
Base-Backbone interact. energy: -0.069
local terms energy: -134.755333
where:
bonds (distance) C4'-P energy: -27.123
bonds (distance) P-C4' energy: -24.242
flat angles C4'-P-C4' energy: -27.906
flat angles P-C4'-P energy: -18.466
tors. eta vs tors. theta energy: -37.018
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: 3, replica: 1
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -433.064752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.064752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.682621 (E_RNA)
where:
Base-Base interactions energy: -309.544
where: short stacking energy: -128.194
Base-Backbone interact. energy: -0.631
local terms energy: -124.507320
where:
bonds (distance) C4'-P energy: -26.431
bonds (distance) P-C4' energy: -23.380
flat angles C4'-P-C4' energy: -25.513
flat angles P-C4'-P energy: -18.970
tors. eta vs tors. theta energy: -30.213
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: 4, replica: 2
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -413.732612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.732612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.193603 (E_RNA)
where:
Base-Base interactions energy: -291.958
where: short stacking energy: -121.404
Base-Backbone interact. energy: -0.324
local terms energy: -122.911175
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -28.513
flat angles C4'-P-C4' energy: -26.206
flat angles P-C4'-P energy: -11.474
tors. eta vs tors. theta energy: -30.246
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: 5, replica: 6
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -306.636560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.636560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.157979 (E_RNA)
where:
Base-Base interactions energy: -201.528
where: short stacking energy: -87.581
Base-Backbone interact. energy: -1.284
local terms energy: -107.527955
where:
bonds (distance) C4'-P energy: -19.115
bonds (distance) P-C4' energy: -25.393
flat angles C4'-P-C4' energy: -24.318
flat angles P-C4'-P energy: -15.289
tors. eta vs tors. theta energy: -23.413
Dist. restrs. and SS energy: 2.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -318.921399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.921399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.688044 (E_RNA)
where:
Base-Base interactions energy: -197.831
where: short stacking energy: -86.030
Base-Backbone interact. energy: 0.731
local terms energy: -123.588558
where:
bonds (distance) C4'-P energy: -30.974
bonds (distance) P-C4' energy: -28.511
flat angles C4'-P-C4' energy: -27.574
flat angles P-C4'-P energy: -20.154
tors. eta vs tors. theta energy: -16.375
Dist. restrs. and SS energy: 1.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -279.268530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.268530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.951410 (E_RNA)
where:
Base-Base interactions energy: -188.642
where: short stacking energy: -85.662
Base-Backbone interact. energy: 0.941
local terms energy: -92.250338
where:
bonds (distance) C4'-P energy: -14.159
bonds (distance) P-C4' energy: -21.484
flat angles C4'-P-C4' energy: -26.320
flat angles P-C4'-P energy: -13.292
tors. eta vs tors. theta energy: -16.994
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -287.698147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.698147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.896930 (E_RNA)
where:
Base-Base interactions energy: -192.887
where: short stacking energy: -85.389
Base-Backbone interact. energy: 0.986
local terms energy: -97.996280
where:
bonds (distance) C4'-P energy: -23.168
bonds (distance) P-C4' energy: -23.485
flat angles C4'-P-C4' energy: -20.073
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -11.716
Dist. restrs. and SS energy: 2.199 (S_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: 258
Temperature: 0.900000
Total energy: -441.377807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.377807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.762983 (E_RNA)
where:
Base-Base interactions energy: -300.407
where: short stacking energy: -127.608
Base-Backbone interact. energy: -0.817
local terms energy: -143.624056
where:
bonds (distance) C4'-P energy: -32.004
bonds (distance) P-C4' energy: -30.364
flat angles C4'-P-C4' energy: -27.559
flat angles P-C4'-P energy: -17.924
tors. eta vs tors. theta energy: -35.773
Dist. restrs. and SS energy: 3.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -431.375423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.375423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.182833 (E_RNA)
where:
Base-Base interactions energy: -298.895
where: short stacking energy: -128.344
Base-Backbone interact. energy: -0.501
local terms energy: -133.787058
where:
bonds (distance) C4'-P energy: -25.354
bonds (distance) P-C4' energy: -22.789
flat angles C4'-P-C4' energy: -28.550
flat angles P-C4'-P energy: -19.844
tors. eta vs tors. theta energy: -37.250
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -408.658567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.658567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.034213 (E_RNA)
where:
Base-Base interactions energy: -286.573
where: short stacking energy: -122.222
Base-Backbone interact. energy: -1.031
local terms energy: -124.430659
where:
bonds (distance) C4'-P energy: -19.475
bonds (distance) P-C4' energy: -25.998
flat angles C4'-P-C4' energy: -28.076
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -30.362
Dist. restrs. and SS energy: 3.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -414.076448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.076448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.108727 (E_RNA)
where:
Base-Base interactions energy: -298.588
where: short stacking energy: -124.131
Base-Backbone interact. energy: -0.825
local terms energy: -116.695605
where:
bonds (distance) C4'-P energy: -22.688
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -20.850
flat angles P-C4'-P energy: -11.466
tors. eta vs tors. theta energy: -31.526
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: 5, replica: 7
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -324.006699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.006699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.565371 (E_RNA)
where:
Base-Base interactions energy: -206.989
where: short stacking energy: -91.849
Base-Backbone interact. energy: -0.181
local terms energy: -119.395280
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -31.432
flat angles C4'-P-C4' energy: -26.959
flat angles P-C4'-P energy: -15.681
tors. eta vs tors. theta energy: -28.194
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -304.632374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.632374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.255634 (E_RNA)
where:
Base-Base interactions energy: -196.825
where: short stacking energy: -86.895
Base-Backbone interact. energy: -0.685
local terms energy: -109.744989
where:
bonds (distance) C4'-P energy: -32.487
bonds (distance) P-C4' energy: -22.451
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -19.241
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: 7, replica: 8
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -299.866228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.866228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.283083 (E_RNA)
where:
Base-Base interactions energy: -204.222
where: short stacking energy: -91.765
Base-Backbone interact. energy: -1.519
local terms energy: -96.572845
where:
bonds (distance) C4'-P energy: -16.864
bonds (distance) P-C4' energy: -24.142
flat angles C4'-P-C4' energy: -26.933
flat angles P-C4'-P energy: -12.136
tors. eta vs tors. theta energy: -16.497
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -282.712078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.712078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.277008 (E_RNA)
where:
Base-Base interactions energy: -186.879
where: short stacking energy: -74.542
Base-Backbone interact. energy: -1.064
local terms energy: -97.334434
where:
bonds (distance) C4'-P energy: -30.098
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -24.853
flat angles P-C4'-P energy: -6.293
tors. eta vs tors. theta energy: -11.533
Dist. restrs. and SS energy: 2.565 (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: 4
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -449.025374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.025374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.318369 (E_RNA)
where:
Base-Base interactions energy: -308.369
where: short stacking energy: -134.596
Base-Backbone interact. energy: 0.020
local terms energy: -143.968869
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -32.929
flat angles C4'-P-C4' energy: -28.880
flat angles P-C4'-P energy: -16.546
tors. eta vs tors. theta energy: -37.976
Dist. restrs. and SS energy: 3.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -419.915160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.915160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.313017 (E_RNA)
where:
Base-Base interactions energy: -291.596
where: short stacking energy: -114.128
Base-Backbone interact. energy: -0.973
local terms energy: -128.743549
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -29.461
flat angles C4'-P-C4' energy: -24.622
flat angles P-C4'-P energy: -13.419
tors. eta vs tors. theta energy: -32.444
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -414.108407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.108407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.270024 (E_RNA)
where:
Base-Base interactions energy: -285.810
where: short stacking energy: -113.595
Base-Backbone interact. energy: 0.603
local terms energy: -131.063003
where:
bonds (distance) C4'-P energy: -28.770
bonds (distance) P-C4' energy: -23.310
flat angles C4'-P-C4' energy: -31.180
flat angles P-C4'-P energy: -19.874
tors. eta vs tors. theta energy: -27.929
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: 4, replica: 2
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -418.145273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.145273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.340026 (E_RNA)
where:
Base-Base interactions energy: -293.752
where: short stacking energy: -122.710
Base-Backbone interact. energy: 1.292
local terms energy: -126.880083
where:
bonds (distance) C4'-P energy: -25.112
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -23.119
flat angles P-C4'-P energy: -21.104
tors. eta vs tors. theta energy: -28.733
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: 5, replica: 7
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -327.062885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.062885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.822539 (E_RNA)
where:
Base-Base interactions energy: -224.277
where: short stacking energy: -110.035
Base-Backbone interact. energy: 0.275
local terms energy: -108.820863
where:
bonds (distance) C4'-P energy: -17.048
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -20.864
flat angles P-C4'-P energy: -17.586
tors. eta vs tors. theta energy: -23.552
Dist. restrs. and SS energy: 5.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -318.624550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.624550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.564857 (E_RNA)
where:
Base-Base interactions energy: -227.883
where: short stacking energy: -89.674
Base-Backbone interact. energy: -0.374
local terms energy: -93.307821
where:
bonds (distance) C4'-P energy: -26.176
bonds (distance) P-C4' energy: -17.452
flat angles C4'-P-C4' energy: -15.053
flat angles P-C4'-P energy: -14.762
tors. eta vs tors. theta energy: -19.864
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -304.355344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.355344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.099563 (E_RNA)
where:
Base-Base interactions energy: -191.571
where: short stacking energy: -84.452
Base-Backbone interact. energy: -1.341
local terms energy: -114.187740
where:
bonds (distance) C4'-P energy: -29.139
bonds (distance) P-C4' energy: -22.547
flat angles C4'-P-C4' energy: -27.712
flat angles P-C4'-P energy: -13.313
tors. eta vs tors. theta energy: -21.477
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: 8, replica: 5
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -265.751245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.751245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.314004 (E_RNA)
where:
Base-Base interactions energy: -172.281
where: short stacking energy: -61.779
Base-Backbone interact. energy: 0.253
local terms energy: -95.355478
where:
bonds (distance) C4'-P energy: -27.089
bonds (distance) P-C4' energy: -24.266
flat angles C4'-P-C4' energy: -26.931
flat angles P-C4'-P energy: -8.943
tors. eta vs tors. theta energy: -8.126
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -444.503990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.503990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.003492 (E_RNA)
where:
Base-Base interactions energy: -303.800
where: short stacking energy: -130.967
Base-Backbone interact. energy: 0.593
local terms energy: -143.797102
where:
bonds (distance) C4'-P energy: -25.971
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -30.352
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -40.448
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: 2, replica: 3
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -436.760788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.760788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.668791 (E_RNA)
where:
Base-Base interactions energy: -305.031
where: short stacking energy: -127.236
Base-Backbone interact. energy: -0.901
local terms energy: -131.736662
where:
bonds (distance) C4'-P energy: -24.278
bonds (distance) P-C4' energy: -22.606
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -33.048
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -441.857658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.857658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.443223 (E_RNA)
where:
Base-Base interactions energy: -308.405
where: short stacking energy: -135.626
Base-Backbone interact. energy: -0.242
local terms energy: -134.796619
where:
bonds (distance) C4'-P energy: -29.668
bonds (distance) P-C4' energy: -25.021
flat angles C4'-P-C4' energy: -28.871
flat angles P-C4'-P energy: -15.815
tors. eta vs tors. theta energy: -35.421
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -422.154660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.154660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.512899 (E_RNA)
where:
Base-Base interactions energy: -308.250
where: short stacking energy: -119.502
Base-Backbone interact. energy: 0.556
local terms energy: -115.819104
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -18.585
flat angles C4'-P-C4' energy: -24.872
flat angles P-C4'-P energy: -16.053
tors. eta vs tors. theta energy: -28.332
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -321.306735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.306735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.123084 (E_RNA)
where:
Base-Base interactions energy: -208.888
where: short stacking energy: -91.689
Base-Backbone interact. energy: -1.639
local terms energy: -115.595433
where:
bonds (distance) C4'-P energy: -20.113
bonds (distance) P-C4' energy: -23.391
flat angles C4'-P-C4' energy: -28.480
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -23.757
Dist. restrs. and SS energy: 4.816 (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: 260
Temperature: 1.221429
Total energy: -291.795825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.795825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.711812 (E_RNA)
where:
Base-Base interactions energy: -200.648
where: short stacking energy: -80.938
Base-Backbone interact. energy: -1.371
local terms energy: -90.693182
where:
bonds (distance) C4'-P energy: -24.203
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -18.096
flat angles P-C4'-P energy: -12.053
tors. eta vs tors. theta energy: -9.673
Dist. restrs. and SS energy: 0.916 (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: 6
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -288.113880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.113880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.803271 (E_RNA)
where:
Base-Base interactions energy: -191.003
where: short stacking energy: -83.465
Base-Backbone interact. energy: -0.185
local terms energy: -99.614842
where:
bonds (distance) C4'-P energy: -18.736
bonds (distance) P-C4' energy: -21.093
flat angles C4'-P-C4' energy: -26.392
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -19.540
Dist. restrs. and SS energy: 2.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -276.495234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.495234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.812153 (E_RNA)
where:
Base-Base interactions energy: -181.530
where: short stacking energy: -71.649
Base-Backbone interact. energy: -0.523
local terms energy: -96.758817
where:
bonds (distance) C4'-P energy: -18.174
bonds (distance) P-C4' energy: -28.257
flat angles C4'-P-C4' energy: -22.832
flat angles P-C4'-P energy: -16.709
tors. eta vs tors. theta energy: -10.788
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -433.373736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.373736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.825897 (E_RNA)
where:
Base-Base interactions energy: -291.290
where: short stacking energy: -131.733
Base-Backbone interact. energy: 0.003
local terms energy: -145.538475
where:
bonds (distance) C4'-P energy: -30.617
bonds (distance) P-C4' energy: -28.295
flat angles C4'-P-C4' energy: -27.468
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -34.650
Dist. restrs. and SS energy: 3.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -444.741815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.741815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.438644 (E_RNA)
where:
Base-Base interactions energy: -300.840
where: short stacking energy: -122.449
Base-Backbone interact. energy: -0.153
local terms energy: -145.445642
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -29.133
flat angles C4'-P-C4' energy: -29.187
flat angles P-C4'-P energy: -23.187
tors. eta vs tors. theta energy: -36.368
Dist. restrs. and SS energy: 1.697 (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: 261
Temperature: 1.028571
Total energy: -433.260493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.260493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.910800 (E_RNA)
where:
Base-Base interactions energy: -306.108
where: short stacking energy: -131.980
Base-Backbone interact. energy: -1.212
local terms energy: -127.590774
where:
bonds (distance) C4'-P energy: -24.091
bonds (distance) P-C4' energy: -20.928
flat angles C4'-P-C4' energy: -29.471
flat angles P-C4'-P energy: -17.765
tors. eta vs tors. theta energy: -35.337
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: 4, replica: 2
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -374.857339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.857339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.678560 (E_RNA)
where:
Base-Base interactions energy: -254.815
where: short stacking energy: -102.628
Base-Backbone interact. energy: -0.132
local terms energy: -122.670567
where:
bonds (distance) C4'-P energy: -23.423
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -29.883
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -22.771
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -329.288511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.288511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.832481 (E_RNA)
where:
Base-Base interactions energy: -221.036
where: short stacking energy: -98.375
Base-Backbone interact. energy: -0.587
local terms energy: -111.208930
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -20.950
flat angles C4'-P-C4' energy: -21.983
flat angles P-C4'-P energy: -19.715
tors. eta vs tors. theta energy: -22.070
Dist. restrs. and SS energy: 3.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -286.693935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.693935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.555241 (E_RNA)
where:
Base-Base interactions energy: -193.992
where: short stacking energy: -85.380
Base-Backbone interact. energy: -0.548
local terms energy: -94.105448
where:
bonds (distance) C4'-P energy: -22.803
bonds (distance) P-C4' energy: -26.810
flat angles C4'-P-C4' energy: -21.910
flat angles P-C4'-P energy: -10.575
tors. eta vs tors. theta energy: -12.008
Dist. restrs. and SS energy: 1.861 (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: 6
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -285.602771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.602771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.844700 (E_RNA)
where:
Base-Base interactions energy: -195.389
where: short stacking energy: -83.982
Base-Backbone interact. energy: -1.669
local terms energy: -91.965095
where:
bonds (distance) C4'-P energy: -11.207
bonds (distance) P-C4' energy: -25.996
flat angles C4'-P-C4' energy: -25.731
flat angles P-C4'-P energy: -11.086
tors. eta vs tors. theta energy: -17.945
Dist. restrs. and SS energy: 3.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -280.234716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.234716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.656546 (E_RNA)
where:
Base-Base interactions energy: -186.461
where: short stacking energy: -79.573
Base-Backbone interact. energy: -1.521
local terms energy: -93.674762
where:
bonds (distance) C4'-P energy: -18.348
bonds (distance) P-C4' energy: -17.728
flat angles C4'-P-C4' energy: -27.643
flat angles P-C4'-P energy: -13.440
tors. eta vs tors. theta energy: -16.515
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: 1, replica: 1
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -438.760852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.760852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.560900 (E_RNA)
where:
Base-Base interactions energy: -299.177
where: short stacking energy: -132.196
Base-Backbone interact. energy: -0.242
local terms energy: -141.141247
where:
bonds (distance) C4'-P energy: -26.761
bonds (distance) P-C4' energy: -26.498
flat angles C4'-P-C4' energy: -29.835
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -36.208
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: 2, replica: 4
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -426.307813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.307813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.458485 (E_RNA)
where:
Base-Base interactions energy: -296.394
where: short stacking energy: -121.227
Base-Backbone interact. energy: -0.971
local terms energy: -131.448453
where:
bonds (distance) C4'-P energy: -28.269
bonds (distance) P-C4' energy: -26.869
flat angles C4'-P-C4' energy: -28.958
flat angles P-C4'-P energy: -18.667
tors. eta vs tors. theta energy: -28.686
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -440.534616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.534616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.966951 (E_RNA)
where:
Base-Base interactions energy: -312.334
where: short stacking energy: -132.454
Base-Backbone interact. energy: -0.482
local terms energy: -129.151281
where:
bonds (distance) C4'-P energy: -17.930
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -28.053
flat angles P-C4'-P energy: -16.376
tors. eta vs tors. theta energy: -39.374
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: 2
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -393.253396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.253396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.272685 (E_RNA)
where:
Base-Base interactions energy: -275.795
where: short stacking energy: -115.354
Base-Backbone interact. energy: -0.336
local terms energy: -118.141995
where:
bonds (distance) C4'-P energy: -25.052
bonds (distance) P-C4' energy: -20.323
flat angles C4'-P-C4' energy: -28.391
flat angles P-C4'-P energy: -13.769
tors. eta vs tors. theta energy: -30.607
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -309.636384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.636384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.659520 (E_RNA)
where:
Base-Base interactions energy: -198.688
where: short stacking energy: -93.581
Base-Backbone interact. energy: -0.533
local terms energy: -113.438926
where:
bonds (distance) C4'-P energy: -25.408
bonds (distance) P-C4' energy: -22.952
flat angles C4'-P-C4' energy: -22.624
flat angles P-C4'-P energy: -15.918
tors. eta vs tors. theta energy: -26.536
Dist. restrs. and SS energy: 3.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -295.997532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.997532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.636258 (E_RNA)
where:
Base-Base interactions energy: -196.851
where: short stacking energy: -87.148
Base-Backbone interact. energy: 1.646
local terms energy: -101.431360
where:
bonds (distance) C4'-P energy: -23.631
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -21.170
flat angles P-C4'-P energy: -10.184
tors. eta vs tors. theta energy: -18.678
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -263.641458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.641458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.566219 (E_RNA)
where:
Base-Base interactions energy: -167.385
where: short stacking energy: -71.002
Base-Backbone interact. energy: -0.922
local terms energy: -103.259219
where:
bonds (distance) C4'-P energy: -23.474
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -23.688
flat angles P-C4'-P energy: -17.154
tors. eta vs tors. theta energy: -12.820
Dist. restrs. and SS energy: 7.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -266.519810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.519810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.098147 (E_RNA)
where:
Base-Base interactions energy: -182.141
where: short stacking energy: -80.894
Base-Backbone interact. energy: -0.309
local terms energy: -86.648272
where:
bonds (distance) C4'-P energy: -14.359
bonds (distance) P-C4' energy: -30.221
flat angles C4'-P-C4' energy: -13.709
flat angles P-C4'-P energy: -14.239
tors. eta vs tors. theta energy: -14.121
Dist. restrs. and SS energy: 2.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -449.003766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.003766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.925805 (E_RNA)
where:
Base-Base interactions energy: -311.688
where: short stacking energy: -141.415
Base-Backbone interact. energy: -0.003
local terms energy: -139.235119
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -33.762
flat angles C4'-P-C4' energy: -30.589
flat angles P-C4'-P energy: -15.544
tors. eta vs tors. theta energy: -33.481
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -436.759317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.759317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.352844 (E_RNA)
where:
Base-Base interactions energy: -298.520
where: short stacking energy: -133.032
Base-Backbone interact. energy: -0.712
local terms energy: -139.120795
where:
bonds (distance) C4'-P energy: -24.741
bonds (distance) P-C4' energy: -27.562
flat angles C4'-P-C4' energy: -31.367
flat angles P-C4'-P energy: -16.743
tors. eta vs tors. theta energy: -38.707
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -411.533842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.533842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.688841 (E_RNA)
where:
Base-Base interactions energy: -284.539
where: short stacking energy: -113.155
Base-Backbone interact. energy: -1.414
local terms energy: -128.666449
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -28.337
flat angles C4'-P-C4' energy: -24.907
flat angles P-C4'-P energy: -15.659
tors. eta vs tors. theta energy: -34.914
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -398.472436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.472436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.971276 (E_RNA)
where:
Base-Base interactions energy: -265.824
where: short stacking energy: -118.343
Base-Backbone interact. energy: -0.329
local terms energy: -133.817653
where:
bonds (distance) C4'-P energy: -25.478
bonds (distance) P-C4' energy: -27.897
flat angles C4'-P-C4' energy: -32.984
flat angles P-C4'-P energy: -17.252
tors. eta vs tors. theta energy: -30.206
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -299.852242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.852242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.935062 (E_RNA)
where:
Base-Base interactions energy: -207.722
where: short stacking energy: -92.122
Base-Backbone interact. energy: -0.596
local terms energy: -93.617280
where:
bonds (distance) C4'-P energy: -23.675
bonds (distance) P-C4' energy: -22.119
flat angles C4'-P-C4' energy: -16.845
flat angles P-C4'-P energy: -12.379
tors. eta vs tors. theta energy: -18.599
Dist. restrs. and SS energy: 2.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -287.848550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.848550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.948618 (E_RNA)
where:
Base-Base interactions energy: -189.609
where: short stacking energy: -79.938
Base-Backbone interact. energy: -1.204
local terms energy: -98.279322
where:
bonds (distance) C4'-P energy: -24.121
bonds (distance) P-C4' energy: -29.174
flat angles C4'-P-C4' energy: -21.978
flat angles P-C4'-P energy: -7.766
tors. eta vs tors. theta energy: -15.241
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -301.330528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.330528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.920094 (E_RNA)
where:
Base-Base interactions energy: -211.624
where: short stacking energy: -104.637
Base-Backbone interact. energy: 0.992
local terms energy: -95.287318
where:
bonds (distance) C4'-P energy: -21.984
bonds (distance) P-C4' energy: -18.990
flat angles C4'-P-C4' energy: -23.479
flat angles P-C4'-P energy: -9.947
tors. eta vs tors. theta energy: -20.886
Dist. restrs. and SS energy: 4.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -271.387031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.387031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.903913 (E_RNA)
where:
Base-Base interactions energy: -178.400
where: short stacking energy: -70.999
Base-Backbone interact. energy: 0.433
local terms energy: -99.937550
where:
bonds (distance) C4'-P energy: -24.486
bonds (distance) P-C4' energy: -25.969
flat angles C4'-P-C4' energy: -25.057
flat angles P-C4'-P energy: -13.041
tors. eta vs tors. theta energy: -11.385
Dist. restrs. and SS energy: 6.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -454.515440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.515440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.960531 (E_RNA)
where:
Base-Base interactions energy: -312.659
where: short stacking energy: -140.451
Base-Backbone interact. energy: -0.564
local terms energy: -143.737813
where:
bonds (distance) C4'-P energy: -26.316
bonds (distance) P-C4' energy: -32.164
flat angles C4'-P-C4' energy: -30.116
flat angles P-C4'-P energy: -21.243
tors. eta vs tors. theta energy: -33.898
Dist. restrs. and SS energy: 2.445 (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: 3
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -448.382293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.382293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.145084 (E_RNA)
where:
Base-Base interactions energy: -310.358
where: short stacking energy: -125.737
Base-Backbone interact. energy: -2.975
local terms energy: -135.812160
where:
bonds (distance) C4'-P energy: -28.704
bonds (distance) P-C4' energy: -31.686
flat angles C4'-P-C4' energy: -24.732
flat angles P-C4'-P energy: -21.043
tors. eta vs tors. theta energy: -29.647
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -400.935961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.935961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.636034 (E_RNA)
where:
Base-Base interactions energy: -284.762
where: short stacking energy: -122.153
Base-Backbone interact. energy: 0.470
local terms energy: -119.470913
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -23.136
flat angles P-C4'-P energy: -20.979
tors. eta vs tors. theta energy: -24.909
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -381.861729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.861729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.058077 (E_RNA)
where:
Base-Base interactions energy: -258.657
where: short stacking energy: -102.981
Base-Backbone interact. energy: -0.636
local terms energy: -124.765782
where:
bonds (distance) C4'-P energy: -25.946
bonds (distance) P-C4' energy: -27.652
flat angles C4'-P-C4' energy: -21.742
flat angles P-C4'-P energy: -17.635
tors. eta vs tors. theta energy: -31.791
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: 5, replica: 5
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -313.964845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.964845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.081312 (E_RNA)
where:
Base-Base interactions energy: -203.916
where: short stacking energy: -98.594
Base-Backbone interact. energy: -0.498
local terms energy: -110.826985
where:
bonds (distance) C4'-P energy: -15.731
bonds (distance) P-C4' energy: -28.606
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -19.019
tors. eta vs tors. theta energy: -16.389
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -311.257775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.257775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.110256 (E_RNA)
where:
Base-Base interactions energy: -202.078
where: short stacking energy: -85.229
Base-Backbone interact. energy: -0.432
local terms energy: -110.600472
where:
bonds (distance) C4'-P energy: -28.728
bonds (distance) P-C4' energy: -25.521
flat angles C4'-P-C4' energy: -19.858
flat angles P-C4'-P energy: -16.132
tors. eta vs tors. theta energy: -20.362
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -302.051794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.051794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.893228 (E_RNA)
where:
Base-Base interactions energy: -194.442
where: short stacking energy: -81.790
Base-Backbone interact. energy: -0.939
local terms energy: -107.512034
where:
bonds (distance) C4'-P energy: -25.308
bonds (distance) P-C4' energy: -29.911
flat angles C4'-P-C4' energy: -23.667
flat angles P-C4'-P energy: -11.464
tors. eta vs tors. theta energy: -17.162
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -280.260956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.260956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.596457 (E_RNA)
where:
Base-Base interactions energy: -186.472
where: short stacking energy: -74.917
Base-Backbone interact. energy: -0.496
local terms energy: -94.627615
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -18.230
flat angles C4'-P-C4' energy: -29.250
flat angles P-C4'-P energy: -11.318
tors. eta vs tors. theta energy: -10.771
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -454.825597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.825597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.284033 (E_RNA)
where:
Base-Base interactions energy: -311.243
where: short stacking energy: -136.761
Base-Backbone interact. energy: -0.044
local terms energy: -145.996939
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -29.689
flat angles C4'-P-C4' energy: -32.419
flat angles P-C4'-P energy: -21.994
tors. eta vs tors. theta energy: -36.495
Dist. restrs. and SS energy: 2.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -441.075632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.075632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.050889 (E_RNA)
where:
Base-Base interactions energy: -307.262
where: short stacking energy: -118.358
Base-Backbone interact. energy: -2.325
local terms energy: -132.463419
where:
bonds (distance) C4'-P energy: -25.890
bonds (distance) P-C4' energy: -27.449
flat angles C4'-P-C4' energy: -25.016
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -33.640
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: 265
Temperature: 1.028571
Total energy: -421.022585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.022585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.790013 (E_RNA)
where:
Base-Base interactions energy: -287.630
where: short stacking energy: -120.622
Base-Backbone interact. energy: -2.610
local terms energy: -134.602628
where:
bonds (distance) C4'-P energy: -28.780
bonds (distance) P-C4' energy: -26.562
flat angles C4'-P-C4' energy: -31.476
flat angles P-C4'-P energy: -16.571
tors. eta vs tors. theta energy: -31.213
Dist. restrs. and SS energy: 3.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -372.262449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.262449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.229242 (E_RNA)
where:
Base-Base interactions energy: -256.535
where: short stacking energy: -98.081
Base-Backbone interact. energy: -0.434
local terms energy: -116.260880
where:
bonds (distance) C4'-P energy: -25.732
bonds (distance) P-C4' energy: -28.237
flat angles C4'-P-C4' energy: -23.288
flat angles P-C4'-P energy: -18.807
tors. eta vs tors. theta energy: -20.196
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -312.035531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.035531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.698024 (E_RNA)
where:
Base-Base interactions energy: -203.935
where: short stacking energy: -93.903
Base-Backbone interact. energy: -0.455
local terms energy: -110.687563
where:
bonds (distance) C4'-P energy: -20.916
bonds (distance) P-C4' energy: -23.734
flat angles C4'-P-C4' energy: -26.227
flat angles P-C4'-P energy: -16.348
tors. eta vs tors. theta energy: -23.462
Dist. restrs. and SS energy: 2.662 (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: 6
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -297.243892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.243892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.217791 (E_RNA)
where:
Base-Base interactions energy: -185.290
where: short stacking energy: -72.845
Base-Backbone interact. energy: -0.099
local terms energy: -112.829015
where:
bonds (distance) C4'-P energy: -26.212
bonds (distance) P-C4' energy: -30.223
flat angles C4'-P-C4' energy: -23.065
flat angles P-C4'-P energy: -16.525
tors. eta vs tors. theta energy: -16.805
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -313.796069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.796069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.375943 (E_RNA)
where:
Base-Base interactions energy: -208.821
where: short stacking energy: -93.250
Base-Backbone interact. energy: 1.024
local terms energy: -107.214952
where:
bonds (distance) C4'-P energy: -24.054
bonds (distance) P-C4' energy: -23.721
flat angles C4'-P-C4' energy: -18.858
flat angles P-C4'-P energy: -17.458
tors. eta vs tors. theta energy: -23.124
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -290.439205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.439205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.143217 (E_RNA)
where:
Base-Base interactions energy: -200.020
where: short stacking energy: -78.256
Base-Backbone interact. energy: -1.097
local terms energy: -92.027012
where:
bonds (distance) C4'-P energy: -24.084
bonds (distance) P-C4' energy: -20.232
flat angles C4'-P-C4' energy: -20.761
flat angles P-C4'-P energy: -15.484
tors. eta vs tors. theta energy: -11.467
Dist. restrs. and SS energy: 2.704 (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: 266
Temperature: 0.900000
Total energy: -450.228203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.228203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.431817 (E_RNA)
where:
Base-Base interactions energy: -311.693
where: short stacking energy: -140.478
Base-Backbone interact. energy: 0.400
local terms energy: -141.138845
where:
bonds (distance) C4'-P energy: -26.101
bonds (distance) P-C4' energy: -35.244
flat angles C4'-P-C4' energy: -28.854
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -34.589
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -446.956651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.956651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.437226 (E_RNA)
where:
Base-Base interactions energy: -318.459
where: short stacking energy: -131.150
Base-Backbone interact. energy: -0.366
local terms energy: -129.612704
where:
bonds (distance) C4'-P energy: -32.661
bonds (distance) P-C4' energy: -22.227
flat angles C4'-P-C4' energy: -27.124
flat angles P-C4'-P energy: -15.276
tors. eta vs tors. theta energy: -32.324
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: 4
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -417.911705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.911705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.105432 (E_RNA)
where:
Base-Base interactions energy: -295.179
where: short stacking energy: -128.168
Base-Backbone interact. energy: -0.044
local terms energy: -123.881852
where:
bonds (distance) C4'-P energy: -17.878
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -27.954
flat angles P-C4'-P energy: -16.378
tors. eta vs tors. theta energy: -32.826
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: 4, replica: 2
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -385.723257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.723257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.141803 (E_RNA)
where:
Base-Base interactions energy: -266.917
where: short stacking energy: -111.869
Base-Backbone interact. energy: -0.654
local terms energy: -121.570966
where:
bonds (distance) C4'-P energy: -21.833
bonds (distance) P-C4' energy: -22.858
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -30.160
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: 5, replica: 6
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -322.214375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.214375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.472607 (E_RNA)
where:
Base-Base interactions energy: -209.564
where: short stacking energy: -100.555
Base-Backbone interact. energy: -1.326
local terms energy: -115.582594
where:
bonds (distance) C4'-P energy: -25.051
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -18.677
flat angles P-C4'-P energy: -18.495
tors. eta vs tors. theta energy: -21.799
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: 6, replica: 5
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -290.758139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.758139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.621879 (E_RNA)
where:
Base-Base interactions energy: -177.853
where: short stacking energy: -71.185
Base-Backbone interact. energy: -0.824
local terms energy: -112.945743
where:
bonds (distance) C4'-P energy: -25.025
bonds (distance) P-C4' energy: -28.185
flat angles C4'-P-C4' energy: -25.558
flat angles P-C4'-P energy: -16.885
tors. eta vs tors. theta energy: -17.292
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: 8
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -298.134626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.134626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.970387 (E_RNA)
where:
Base-Base interactions energy: -196.406
where: short stacking energy: -86.495
Base-Backbone interact. energy: -0.274
local terms energy: -102.290982
where:
bonds (distance) C4'-P energy: -17.958
bonds (distance) P-C4' energy: -25.694
flat angles C4'-P-C4' energy: -17.685
flat angles P-C4'-P energy: -16.747
tors. eta vs tors. theta energy: -24.206
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -279.074085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.074085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.324835 (E_RNA)
where:
Base-Base interactions energy: -192.328
where: short stacking energy: -76.398
Base-Backbone interact. energy: -0.877
local terms energy: -90.120108
where:
bonds (distance) C4'-P energy: -23.741
bonds (distance) P-C4' energy: -21.300
flat angles C4'-P-C4' energy: -32.291
flat angles P-C4'-P energy: 8.196
tors. eta vs tors. theta energy: -20.985
Dist. restrs. and SS energy: 4.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -451.431274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.431274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.929554 (E_RNA)
where:
Base-Base interactions energy: -316.904
where: short stacking energy: -141.131
Base-Backbone interact. energy: -0.240
local terms energy: -136.785646
where:
bonds (distance) C4'-P energy: -28.737
bonds (distance) P-C4' energy: -27.639
flat angles C4'-P-C4' energy: -29.500
flat angles P-C4'-P energy: -18.807
tors. eta vs tors. theta energy: -32.103
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: 2, replica: 3
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -436.787465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.787465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.139053 (E_RNA)
where:
Base-Base interactions energy: -312.590
where: short stacking energy: -122.958
Base-Backbone interact. energy: -1.388
local terms energy: -124.161266
where:
bonds (distance) C4'-P energy: -19.150
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -29.643
flat angles P-C4'-P energy: -12.897
tors. eta vs tors. theta energy: -30.738
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -413.756802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.756802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.093774 (E_RNA)
where:
Base-Base interactions energy: -286.416
where: short stacking energy: -113.812
Base-Backbone interact. energy: 0.220
local terms energy: -130.516325
where:
bonds (distance) C4'-P energy: -21.289
bonds (distance) P-C4' energy: -34.146
flat angles C4'-P-C4' energy: -24.097
flat angles P-C4'-P energy: -14.845
tors. eta vs tors. theta energy: -36.138
Dist. restrs. and SS energy: 2.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -372.184366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.184366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.519854 (E_RNA)
where:
Base-Base interactions energy: -264.559
where: short stacking energy: -102.415
Base-Backbone interact. energy: 0.873
local terms energy: -109.833420
where:
bonds (distance) C4'-P energy: -21.798
bonds (distance) P-C4' energy: -24.329
flat angles C4'-P-C4' energy: -24.681
flat angles P-C4'-P energy: -13.619
tors. eta vs tors. theta energy: -25.407
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: 6
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -309.654364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.654364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.610987 (E_RNA)
where:
Base-Base interactions energy: -208.394
where: short stacking energy: -93.285
Base-Backbone interact. energy: -0.578
local terms energy: -101.639144
where:
bonds (distance) C4'-P energy: -24.735
bonds (distance) P-C4' energy: -23.903
flat angles C4'-P-C4' energy: -24.921
flat angles P-C4'-P energy: -12.036
tors. eta vs tors. theta energy: -16.044
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -318.344511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.344511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.404490 (E_RNA)
where:
Base-Base interactions energy: -206.781
where: short stacking energy: -91.732
Base-Backbone interact. energy: -0.828
local terms energy: -111.796014
where:
bonds (distance) C4'-P energy: -14.813
bonds (distance) P-C4' energy: -21.035
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -19.471
tors. eta vs tors. theta energy: -27.874
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -286.187945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.187945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.103666 (E_RNA)
where:
Base-Base interactions energy: -179.400
where: short stacking energy: -80.285
Base-Backbone interact. energy: -0.377
local terms energy: -109.451494
where:
bonds (distance) C4'-P energy: -26.050
bonds (distance) P-C4' energy: -27.454
flat angles C4'-P-C4' energy: -21.502
flat angles P-C4'-P energy: -20.523
tors. eta vs tors. theta energy: -13.921
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -272.179300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.179300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.878309 (E_RNA)
where:
Base-Base interactions energy: -183.276
where: short stacking energy: -74.726
Base-Backbone interact. energy: -0.943
local terms energy: -92.659734
where:
bonds (distance) C4'-P energy: -24.894
bonds (distance) P-C4' energy: -22.063
flat angles C4'-P-C4' energy: -24.854
flat angles P-C4'-P energy: -8.540
tors. eta vs tors. theta energy: -12.309
Dist. restrs. and SS energy: 4.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -456.541473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.541473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.566582 (E_RNA)
where:
Base-Base interactions energy: -319.791
where: short stacking energy: -130.301
Base-Backbone interact. energy: -1.976
local terms energy: -135.799118
where:
bonds (distance) C4'-P energy: -24.754
bonds (distance) P-C4' energy: -28.762
flat angles C4'-P-C4' energy: -23.702
flat angles P-C4'-P energy: -22.054
tors. eta vs tors. theta energy: -36.527
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: 2, replica: 1
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -452.150575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.150575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.175061 (E_RNA)
where:
Base-Base interactions energy: -309.260
where: short stacking energy: -130.249
Base-Backbone interact. energy: 0.241
local terms energy: -145.156306
where:
bonds (distance) C4'-P energy: -32.301
bonds (distance) P-C4' energy: -26.467
flat angles C4'-P-C4' energy: -31.027
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -32.295
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: 3, replica: 4
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -421.501516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.501516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.932608 (E_RNA)
where:
Base-Base interactions energy: -291.000
where: short stacking energy: -120.481
Base-Backbone interact. energy: -1.349
local terms energy: -134.218633
where:
bonds (distance) C4'-P energy: -20.834
bonds (distance) P-C4' energy: -30.031
flat angles C4'-P-C4' energy: -25.578
flat angles P-C4'-P energy: -19.979
tors. eta vs tors. theta energy: -37.796
Dist. restrs. and SS energy: 4.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -394.428477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.428477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.306212 (E_RNA)
where:
Base-Base interactions energy: -271.561
where: short stacking energy: -98.239
Base-Backbone interact. energy: -0.764
local terms energy: -122.981779
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -26.416
flat angles P-C4'-P energy: -19.275
tors. eta vs tors. theta energy: -27.412
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -351.425202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.425202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.745811 (E_RNA)
where:
Base-Base interactions energy: -216.407
where: short stacking energy: -90.656
Base-Backbone interact. energy: -1.383
local terms energy: -133.955410
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -32.269
flat angles C4'-P-C4' energy: -27.739
flat angles P-C4'-P energy: -19.631
tors. eta vs tors. theta energy: -25.567
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -277.643935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.643935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.392198 (E_RNA)
where:
Base-Base interactions energy: -169.002
where: short stacking energy: -84.239
Base-Backbone interact. energy: -0.253
local terms energy: -110.136658
where:
bonds (distance) C4'-P energy: -21.053
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -31.128
flat angles P-C4'-P energy: -15.432
tors. eta vs tors. theta energy: -15.172
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -294.988086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.988086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.028900 (E_RNA)
where:
Base-Base interactions energy: -182.253
where: short stacking energy: -80.016
Base-Backbone interact. energy: -0.033
local terms energy: -117.743475
where:
bonds (distance) C4'-P energy: -23.230
bonds (distance) P-C4' energy: -33.174
flat angles C4'-P-C4' energy: -25.122
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -15.745
Dist. restrs. and SS energy: 5.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -295.420623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.420623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.460468 (E_RNA)
where:
Base-Base interactions energy: -199.237
where: short stacking energy: -73.250
Base-Backbone interact. energy: -0.698
local terms energy: -96.525105
where:
bonds (distance) C4'-P energy: -22.056
bonds (distance) P-C4' energy: -26.760
flat angles C4'-P-C4' energy: -20.353
flat angles P-C4'-P energy: -14.463
tors. eta vs tors. theta energy: -12.892
Dist. restrs. and SS energy: 1.040 (S_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: 269
Temperature: 0.900000
Total energy: -448.569747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.569747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.614940 (E_RNA)
where:
Base-Base interactions energy: -308.134
where: short stacking energy: -127.031
Base-Backbone interact. energy: -0.741
local terms energy: -140.739983
where:
bonds (distance) C4'-P energy: -24.808
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -26.817
flat angles P-C4'-P energy: -26.049
tors. eta vs tors. theta energy: -36.054
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -451.858239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.858239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.036189 (E_RNA)
where:
Base-Base interactions energy: -330.972
where: short stacking energy: -146.474
Base-Backbone interact. energy: -1.013
local terms energy: -122.051643
where:
bonds (distance) C4'-P energy: -17.284
bonds (distance) P-C4' energy: -24.382
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -32.610
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: 3, replica: 4
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -428.737737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.737737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.797444 (E_RNA)
where:
Base-Base interactions energy: -294.047
where: short stacking energy: -119.692
Base-Backbone interact. energy: -1.174
local terms energy: -140.575751
where:
bonds (distance) C4'-P energy: -24.250
bonds (distance) P-C4' energy: -31.016
flat angles C4'-P-C4' energy: -30.508
flat angles P-C4'-P energy: -20.697
tors. eta vs tors. theta energy: -34.103
Dist. restrs. and SS energy: 7.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -363.445201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.445201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.373200 (E_RNA)
where:
Base-Base interactions energy: -244.538
where: short stacking energy: -89.839
Base-Backbone interact. energy: -1.012
local terms energy: -122.193389
where:
bonds (distance) C4'-P energy: -23.778
bonds (distance) P-C4' energy: -30.930
flat angles C4'-P-C4' energy: -23.808
flat angles P-C4'-P energy: -21.687
tors. eta vs tors. theta energy: -21.990
Dist. restrs. and SS energy: 3.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -296.299858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.299858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.570186 (E_RNA)
where:
Base-Base interactions energy: -191.590
where: short stacking energy: -81.437
Base-Backbone interact. energy: -0.365
local terms energy: -107.615131
where:
bonds (distance) C4'-P energy: -26.299
bonds (distance) P-C4' energy: -28.315
flat angles C4'-P-C4' energy: -21.540
flat angles P-C4'-P energy: -16.408
tors. eta vs tors. theta energy: -15.053
Dist. restrs. and SS energy: 3.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -299.646929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.646929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.443264 (E_RNA)
where:
Base-Base interactions energy: -193.850
where: short stacking energy: -89.284
Base-Backbone interact. energy: -1.847
local terms energy: -106.746293
where:
bonds (distance) C4'-P energy: -24.746
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -22.736
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -16.401
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: 7, replica: 6
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -280.195773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.195773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.473273 (E_RNA)
where:
Base-Base interactions energy: -180.078
where: short stacking energy: -75.821
Base-Backbone interact. energy: -0.486
local terms energy: -101.909327
where:
bonds (distance) C4'-P energy: -21.794
bonds (distance) P-C4' energy: -25.002
flat angles C4'-P-C4' energy: -26.890
flat angles P-C4'-P energy: -15.776
tors. eta vs tors. theta energy: -12.447
Dist. restrs. and SS energy: 2.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -264.379653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.379653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.901586 (E_RNA)
where:
Base-Base interactions energy: -185.137
where: short stacking energy: -88.385
Base-Backbone interact. energy: -0.289
local terms energy: -82.475738
where:
bonds (distance) C4'-P energy: -16.839
bonds (distance) P-C4' energy: -26.799
flat angles C4'-P-C4' energy: -20.664
flat angles P-C4'-P energy: -3.901
tors. eta vs tors. theta energy: -14.273
Dist. restrs. and SS energy: 3.522 (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: 270
Temperature: 0.900000
Total energy: -464.022942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.022942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.293674 (E_RNA)
where:
Base-Base interactions energy: -326.560
where: short stacking energy: -128.464
Base-Backbone interact. energy: -0.084
local terms energy: -139.650297
where:
bonds (distance) C4'-P energy: -22.418
bonds (distance) P-C4' energy: -29.788
flat angles C4'-P-C4' energy: -26.351
flat angles P-C4'-P energy: -24.590
tors. eta vs tors. theta energy: -36.503
Dist. restrs. and SS energy: 2.271 (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: 3
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -447.227713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.227713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.471368 (E_RNA)
where:
Base-Base interactions energy: -311.317
where: short stacking energy: -129.084
Base-Backbone interact. energy: -3.876
local terms energy: -133.278551
where:
bonds (distance) C4'-P energy: -29.801
bonds (distance) P-C4' energy: -21.358
flat angles C4'-P-C4' energy: -26.998
flat angles P-C4'-P energy: -21.091
tors. eta vs tors. theta energy: -34.031
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -432.855829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.855829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.552369 (E_RNA)
where:
Base-Base interactions energy: -293.487
where: short stacking energy: -131.407
Base-Backbone interact. energy: 0.291
local terms energy: -140.356660
where:
bonds (distance) C4'-P energy: -28.770
bonds (distance) P-C4' energy: -29.361
flat angles C4'-P-C4' energy: -25.734
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -32.564
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -374.308532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.308532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.663049 (E_RNA)
where:
Base-Base interactions energy: -254.577
where: short stacking energy: -97.547
Base-Backbone interact. energy: -1.209
local terms energy: -120.877341
where:
bonds (distance) C4'-P energy: -26.779
bonds (distance) P-C4' energy: -27.224
flat angles C4'-P-C4' energy: -28.694
flat angles P-C4'-P energy: -16.599
tors. eta vs tors. theta energy: -21.582
Dist. restrs. and SS energy: 2.355 (S_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: 270
Temperature: 1.157143
Total energy: -298.456773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.456773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.334963 (E_RNA)
where:
Base-Base interactions energy: -198.238
where: short stacking energy: -82.286
Base-Backbone interact. energy: -0.719
local terms energy: -104.378308
where:
bonds (distance) C4'-P energy: -20.895
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -19.679
flat angles P-C4'-P energy: -16.082
tors. eta vs tors. theta energy: -19.412
Dist. restrs. and SS energy: 4.878 (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: 270
Temperature: 1.221429
Total energy: -316.922820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.922820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.735459 (E_RNA)
where:
Base-Base interactions energy: -209.837
where: short stacking energy: -93.975
Base-Backbone interact. energy: -0.842
local terms energy: -108.056703
where:
bonds (distance) C4'-P energy: -24.141
bonds (distance) P-C4' energy: -24.612
flat angles C4'-P-C4' energy: -21.730
flat angles P-C4'-P energy: -15.768
tors. eta vs tors. theta energy: -21.805
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: 6
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -278.967579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.967579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.359930 (E_RNA)
where:
Base-Base interactions energy: -186.978
where: short stacking energy: -83.938
Base-Backbone interact. energy: 0.525
local terms energy: -94.907491
where:
bonds (distance) C4'-P energy: -24.717
bonds (distance) P-C4' energy: -28.416
flat angles C4'-P-C4' energy: -23.054
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -8.024
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -273.671290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.671290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.617441 (E_RNA)
where:
Base-Base interactions energy: -179.385
where: short stacking energy: -75.298
Base-Backbone interact. energy: -0.840
local terms energy: -94.392983
where:
bonds (distance) C4'-P energy: -21.043
bonds (distance) P-C4' energy: -19.773
flat angles C4'-P-C4' energy: -22.543
flat angles P-C4'-P energy: -16.207
tors. eta vs tors. theta energy: -14.827
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: 1, replica: 1
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -468.810992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.810992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.025353 (E_RNA)
where:
Base-Base interactions energy: -323.590
where: short stacking energy: -132.711
Base-Backbone interact. energy: -1.528
local terms energy: -145.906384
where:
bonds (distance) C4'-P energy: -31.836
bonds (distance) P-C4' energy: -28.149
flat angles C4'-P-C4' energy: -29.969
flat angles P-C4'-P energy: -21.411
tors. eta vs tors. theta energy: -34.541
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -435.308778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.308778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.407080 (E_RNA)
where:
Base-Base interactions energy: -296.854
where: short stacking energy: -124.090
Base-Backbone interact. energy: -0.195
local terms energy: -142.684024
where:
bonds (distance) C4'-P energy: -25.275
bonds (distance) P-C4' energy: -31.442
flat angles C4'-P-C4' energy: -25.830
flat angles P-C4'-P energy: -21.553
tors. eta vs tors. theta energy: -38.584
Dist. restrs. and SS energy: 2.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -441.278650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.278650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.332951 (E_RNA)
where:
Base-Base interactions energy: -301.948
where: short stacking energy: -119.634
Base-Backbone interact. energy: -0.693
local terms energy: -139.691667
where:
bonds (distance) C4'-P energy: -27.870
bonds (distance) P-C4' energy: -30.156
flat angles C4'-P-C4' energy: -26.225
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -34.038
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: 4, replica: 2
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -385.022150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.022150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.651593 (E_RNA)
where:
Base-Base interactions energy: -257.005
where: short stacking energy: -98.686
Base-Backbone interact. energy: -1.572
local terms energy: -129.074313
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -16.802
tors. eta vs tors. theta energy: -23.655
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -292.114368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.114368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.310741 (E_RNA)
where:
Base-Base interactions energy: -177.799
where: short stacking energy: -78.508
Base-Backbone interact. energy: -0.651
local terms energy: -116.257943
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -28.460
flat angles C4'-P-C4' energy: -27.812
flat angles P-C4'-P energy: -19.173
tors. eta vs tors. theta energy: -16.266
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -295.440206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.440206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.058082 (E_RNA)
where:
Base-Base interactions energy: -191.856
where: short stacking energy: -82.663
Base-Backbone interact. energy: 1.624
local terms energy: -106.826440
where:
bonds (distance) C4'-P energy: -18.689
bonds (distance) P-C4' energy: -23.085
flat angles C4'-P-C4' energy: -24.917
flat angles P-C4'-P energy: -18.783
tors. eta vs tors. theta energy: -21.351
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: 6
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -279.314504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.314504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.071824 (E_RNA)
where:
Base-Base interactions energy: -173.584
where: short stacking energy: -69.646
Base-Backbone interact. energy: 1.107
local terms energy: -107.595615
where:
bonds (distance) C4'-P energy: -28.903
bonds (distance) P-C4' energy: -24.094
flat angles C4'-P-C4' energy: -23.779
flat angles P-C4'-P energy: -18.234
tors. eta vs tors. theta energy: -12.586
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -269.101233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.101233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.184947 (E_RNA)
where:
Base-Base interactions energy: -178.408
where: short stacking energy: -70.205
Base-Backbone interact. energy: -2.261
local terms energy: -92.515559
where:
bonds (distance) C4'-P energy: -18.571
bonds (distance) P-C4' energy: -17.928
flat angles C4'-P-C4' energy: -21.959
flat angles P-C4'-P energy: -16.733
tors. eta vs tors. theta energy: -17.324
Dist. restrs. and SS energy: 4.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -441.781319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.781319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.031513 (E_RNA)
where:
Base-Base interactions energy: -305.670
where: short stacking energy: -129.936
Base-Backbone interact. energy: -0.431
local terms energy: -140.981620
where:
bonds (distance) C4'-P energy: -26.569
bonds (distance) P-C4' energy: -23.598
flat angles C4'-P-C4' energy: -32.838
flat angles P-C4'-P energy: -19.902
tors. eta vs tors. theta energy: -38.074
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.051 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -448.370353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.370353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.620882 (E_RNA)
where:
Base-Base interactions energy: -313.659
where: short stacking energy: -130.531
Base-Backbone interact. energy: -0.206
local terms energy: -136.755647
where:
bonds (distance) C4'-P energy: -26.589
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -26.872
flat angles P-C4'-P energy: -24.667
tors. eta vs tors. theta energy: -32.042
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -433.476470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.476470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.178215 (E_RNA)
where:
Base-Base interactions energy: -301.166
where: short stacking energy: -118.481
Base-Backbone interact. energy: 0.651
local terms energy: -134.663170
where:
bonds (distance) C4'-P energy: -30.604
bonds (distance) P-C4' energy: -25.240
flat angles C4'-P-C4' energy: -26.968
flat angles P-C4'-P energy: -21.420
tors. eta vs tors. theta energy: -30.432
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: 4, replica: 2
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -384.834790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.834790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.588890 (E_RNA)
where:
Base-Base interactions energy: -268.031
where: short stacking energy: -109.989
Base-Backbone interact. energy: -1.659
local terms energy: -117.898782
where:
bonds (distance) C4'-P energy: -29.051
bonds (distance) P-C4' energy: -24.962
flat angles C4'-P-C4' energy: -20.621
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -23.581
Dist. restrs. and SS energy: 2.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -325.745447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.745447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.079214 (E_RNA)
where:
Base-Base interactions energy: -216.363
where: short stacking energy: -96.946
Base-Backbone interact. energy: -2.016
local terms energy: -107.700310
where:
bonds (distance) C4'-P energy: -27.725
bonds (distance) P-C4' energy: -26.351
flat angles C4'-P-C4' energy: -15.166
flat angles P-C4'-P energy: -17.758
tors. eta vs tors. theta energy: -20.700
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -284.720984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.720984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.081974 (E_RNA)
where:
Base-Base interactions energy: -187.721
where: short stacking energy: -75.271
Base-Backbone interact. energy: -0.459
local terms energy: -98.902436
where:
bonds (distance) C4'-P energy: -22.918
bonds (distance) P-C4' energy: -25.857
flat angles C4'-P-C4' energy: -24.129
flat angles P-C4'-P energy: -13.035
tors. eta vs tors. theta energy: -12.962
Dist. restrs. and SS energy: 2.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -277.936862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.936862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.446178 (E_RNA)
where:
Base-Base interactions energy: -177.598
where: short stacking energy: -66.875
Base-Backbone interact. energy: 0.006
local terms energy: -100.854501
where:
bonds (distance) C4'-P energy: -26.056
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -16.799
flat angles P-C4'-P energy: -16.348
tors. eta vs tors. theta energy: -13.205
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -282.140757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.140757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.382348 (E_RNA)
where:
Base-Base interactions energy: -180.601
where: short stacking energy: -75.152
Base-Backbone interact. energy: -1.250
local terms energy: -101.531822
where:
bonds (distance) C4'-P energy: -29.323
bonds (distance) P-C4' energy: -19.674
flat angles C4'-P-C4' energy: -20.525
flat angles P-C4'-P energy: -13.573
tors. eta vs tors. theta energy: -18.437
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: 1, replica: 4
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -448.309232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.309232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.433039 (E_RNA)
where:
Base-Base interactions energy: -303.237
where: short stacking energy: -137.105
Base-Backbone interact. energy: -0.024
local terms energy: -148.556097
where:
bonds (distance) C4'-P energy: -29.685
bonds (distance) P-C4' energy: -27.265
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -22.642
tors. eta vs tors. theta energy: -38.948
Dist. restrs. and SS energy: 3.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -441.533027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.533027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.029663 (E_RNA)
where:
Base-Base interactions energy: -312.594
where: short stacking energy: -126.757
Base-Backbone interact. energy: -0.959
local terms energy: -130.476923
where:
bonds (distance) C4'-P energy: -19.968
bonds (distance) P-C4' energy: -29.312
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -18.310
tors. eta vs tors. theta energy: -30.150
Dist. restrs. and SS energy: 2.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -414.534548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.534548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.183558 (E_RNA)
where:
Base-Base interactions energy: -288.498
where: short stacking energy: -115.395
Base-Backbone interact. energy: -0.815
local terms energy: -126.870375
where:
bonds (distance) C4'-P energy: -29.892
bonds (distance) P-C4' energy: -26.435
flat angles C4'-P-C4' energy: -22.651
flat angles P-C4'-P energy: -18.703
tors. eta vs tors. theta energy: -29.190
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: 4, replica: 8
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -310.257214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.257214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.768937 (E_RNA)
where:
Base-Base interactions energy: -204.763
where: short stacking energy: -86.874
Base-Backbone interact. energy: 0.214
local terms energy: -106.220066
where:
bonds (distance) C4'-P energy: -20.887
bonds (distance) P-C4' energy: -27.097
flat angles C4'-P-C4' energy: -21.663
flat angles P-C4'-P energy: -18.797
tors. eta vs tors. theta energy: -17.775
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -370.150160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.150160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.392380 (E_RNA)
where:
Base-Base interactions energy: -263.115
where: short stacking energy: -102.531
Base-Backbone interact. energy: -0.956
local terms energy: -107.321429
where:
bonds (distance) C4'-P energy: -20.470
bonds (distance) P-C4' energy: -22.472
flat angles C4'-P-C4' energy: -23.606
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -20.640
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: 6, replica: 6
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -288.053554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.053554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.793875 (E_RNA)
where:
Base-Base interactions energy: -193.156
where: short stacking energy: -85.785
Base-Backbone interact. energy: -0.345
local terms energy: -96.292293
where:
bonds (distance) C4'-P energy: -18.127
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -23.202
flat angles P-C4'-P energy: -16.365
tors. eta vs tors. theta energy: -13.142
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -297.814623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.814623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.639554 (E_RNA)
where:
Base-Base interactions energy: -196.157
where: short stacking energy: -88.266
Base-Backbone interact. energy: -0.347
local terms energy: -106.135895
where:
bonds (distance) C4'-P energy: -19.410
bonds (distance) P-C4' energy: -25.511
flat angles C4'-P-C4' energy: -27.374
flat angles P-C4'-P energy: -17.383
tors. eta vs tors. theta energy: -16.459
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: 8, replica: 7
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -264.794163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.794163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.709340 (E_RNA)
where:
Base-Base interactions energy: -184.219
where: short stacking energy: -76.995
Base-Backbone interact. energy: 0.595
local terms energy: -82.084737
where:
bonds (distance) C4'-P energy: -22.672
bonds (distance) P-C4' energy: -24.865
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -6.639
tors. eta vs tors. theta energy: -10.288
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -464.885707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.885707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.662331 (E_RNA)
where:
Base-Base interactions energy: -331.852
where: short stacking energy: -138.083
Base-Backbone interact. energy: 0.022
local terms energy: -136.832190
where:
bonds (distance) C4'-P energy: -25.994
bonds (distance) P-C4' energy: -22.744
flat angles C4'-P-C4' energy: -31.755
flat angles P-C4'-P energy: -19.547
tors. eta vs tors. theta energy: -36.792
Dist. restrs. and SS energy: 3.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -444.099922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.099922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.547636 (E_RNA)
where:
Base-Base interactions energy: -316.099
where: short stacking energy: -123.105
Base-Backbone interact. energy: -0.845
local terms energy: -129.603466
where:
bonds (distance) C4'-P energy: -27.789
bonds (distance) P-C4' energy: -24.942
flat angles C4'-P-C4' energy: -27.641
flat angles P-C4'-P energy: -16.623
tors. eta vs tors. theta energy: -32.609
Dist. restrs. and SS energy: 2.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -411.112075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.112075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.689547 (E_RNA)
where:
Base-Base interactions energy: -284.330
where: short stacking energy: -111.137
Base-Backbone interact. energy: -0.978
local terms energy: -128.381512
where:
bonds (distance) C4'-P energy: -24.989
bonds (distance) P-C4' energy: -25.255
flat angles C4'-P-C4' energy: -25.663
flat angles P-C4'-P energy: -25.357
tors. eta vs tors. theta energy: -27.119
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: 4, replica: 8
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -335.247148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.247148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.428117 (E_RNA)
where:
Base-Base interactions energy: -223.479
where: short stacking energy: -97.105
Base-Backbone interact. energy: 0.335
local terms energy: -117.987903
where:
bonds (distance) C4'-P energy: -22.785
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -25.927
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -24.452
Dist. restrs. and SS energy: 5.181 (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: 2
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -376.851085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.851085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.758888 (E_RNA)
where:
Base-Base interactions energy: -258.992
where: short stacking energy: -97.994
Base-Backbone interact. energy: -1.661
local terms energy: -117.106229
where:
bonds (distance) C4'-P energy: -24.422
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -25.105
flat angles P-C4'-P energy: -22.989
tors. eta vs tors. theta energy: -18.715
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -294.647202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.647202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.054396 (E_RNA)
where:
Base-Base interactions energy: -189.361
where: short stacking energy: -73.685
Base-Backbone interact. energy: -0.566
local terms energy: -107.127255
where:
bonds (distance) C4'-P energy: -25.985
bonds (distance) P-C4' energy: -25.607
flat angles C4'-P-C4' energy: -20.889
flat angles P-C4'-P energy: -13.521
tors. eta vs tors. theta energy: -21.126
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: 7, replica: 7
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -294.026485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.026485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.443952 (E_RNA)
where:
Base-Base interactions energy: -199.405
where: short stacking energy: -79.105
Base-Backbone interact. energy: -0.197
local terms energy: -97.841910
where:
bonds (distance) C4'-P energy: -20.313
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -21.447
flat angles P-C4'-P energy: -12.063
tors. eta vs tors. theta energy: -16.346
Dist. restrs. and SS energy: 3.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -287.602589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.602589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.902324 (E_RNA)
where:
Base-Base interactions energy: -191.306
where: short stacking energy: -82.578
Base-Backbone interact. energy: -1.000
local terms energy: -96.595975
where:
bonds (distance) C4'-P energy: -27.732
bonds (distance) P-C4' energy: -22.850
flat angles C4'-P-C4' energy: -14.356
flat angles P-C4'-P energy: -16.879
tors. eta vs tors. theta energy: -14.780
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -462.236392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.236392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.214366 (E_RNA)
where:
Base-Base interactions energy: -316.002
where: short stacking energy: -132.240
Base-Backbone interact. energy: -1.863
local terms energy: -147.445131
where:
bonds (distance) C4'-P energy: -29.680
bonds (distance) P-C4' energy: -28.698
flat angles C4'-P-C4' energy: -26.414
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -39.476
Dist. restrs. and SS energy: 2.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -438.000837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.000837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.950471 (E_RNA)
where:
Base-Base interactions energy: -311.809
where: short stacking energy: -126.721
Base-Backbone interact. energy: -1.240
local terms energy: -126.901319
where:
bonds (distance) C4'-P energy: -25.363
bonds (distance) P-C4' energy: -25.995
flat angles C4'-P-C4' energy: -22.289
flat angles P-C4'-P energy: -17.098
tors. eta vs tors. theta energy: -36.156
Dist. restrs. and SS energy: 1.950 (S_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: 275
Temperature: 1.028571
Total energy: -418.979168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.979168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.747683 (E_RNA)
where:
Base-Base interactions energy: -297.951
where: short stacking energy: -120.494
Base-Backbone interact. energy: -1.010
local terms energy: -122.786557
where:
bonds (distance) C4'-P energy: -22.585
bonds (distance) P-C4' energy: -22.448
flat angles C4'-P-C4' energy: -29.579
flat angles P-C4'-P energy: -17.160
tors. eta vs tors. theta energy: -31.014
Dist. restrs. and SS energy: 2.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -372.155477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.155477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.526229 (E_RNA)
where:
Base-Base interactions energy: -264.657
where: short stacking energy: -93.256
Base-Backbone interact. energy: -1.677
local terms energy: -107.191792
where:
bonds (distance) C4'-P energy: -21.960
bonds (distance) P-C4' energy: -25.931
flat angles C4'-P-C4' energy: -23.570
flat angles P-C4'-P energy: -14.309
tors. eta vs tors. theta energy: -21.422
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: 5, replica: 8
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -355.474131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.474131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.353438 (E_RNA)
where:
Base-Base interactions energy: -236.832
where: short stacking energy: -101.341
Base-Backbone interact. energy: -0.698
local terms energy: -121.823927
where:
bonds (distance) C4'-P energy: -23.458
bonds (distance) P-C4' energy: -30.491
flat angles C4'-P-C4' energy: -23.044
flat angles P-C4'-P energy: -19.390
tors. eta vs tors. theta energy: -25.440
Dist. restrs. and SS energy: 3.879 (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: 6
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -278.288233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.288233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.207877 (E_RNA)
where:
Base-Base interactions energy: -178.817
where: short stacking energy: -70.661
Base-Backbone interact. energy: -1.047
local terms energy: -99.344252
where:
bonds (distance) C4'-P energy: -27.602
bonds (distance) P-C4' energy: -19.927
flat angles C4'-P-C4' energy: -20.641
flat angles P-C4'-P energy: -15.887
tors. eta vs tors. theta energy: -15.287
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -296.684722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.684722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.592544 (E_RNA)
where:
Base-Base interactions energy: -201.856
where: short stacking energy: -86.869
Base-Backbone interact. energy: -1.649
local terms energy: -94.086912
where:
bonds (distance) C4'-P energy: -8.467
bonds (distance) P-C4' energy: -24.398
flat angles C4'-P-C4' energy: -23.606
flat angles P-C4'-P energy: -14.713
tors. eta vs tors. theta energy: -22.903
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -275.186530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.186530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.509963 (E_RNA)
where:
Base-Base interactions energy: -193.431
where: short stacking energy: -73.629
Base-Backbone interact. energy: 1.031
local terms energy: -88.110802
where:
bonds (distance) C4'-P energy: -21.409
bonds (distance) P-C4' energy: -19.846
flat angles C4'-P-C4' energy: -14.757
flat angles P-C4'-P energy: -22.266
tors. eta vs tors. theta energy: -9.834
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: 1, replica: 3
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -444.218636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.218636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.852194 (E_RNA)
where:
Base-Base interactions energy: -312.075
where: short stacking energy: -122.314
Base-Backbone interact. energy: 0.282
local terms energy: -135.059697
where:
bonds (distance) C4'-P energy: -25.607
bonds (distance) P-C4' energy: -29.636
flat angles C4'-P-C4' energy: -26.338
flat angles P-C4'-P energy: -24.296
tors. eta vs tors. theta energy: -29.183
Dist. restrs. and SS energy: 2.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -433.630979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.630979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.002317 (E_RNA)
where:
Base-Base interactions energy: -297.203
where: short stacking energy: -127.532
Base-Backbone interact. energy: 1.597
local terms energy: -140.395777
where:
bonds (distance) C4'-P energy: -26.733
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -19.765
tors. eta vs tors. theta energy: -36.978
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -373.802573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.802573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.282860 (E_RNA)
where:
Base-Base interactions energy: -264.240
where: short stacking energy: -111.891
Base-Backbone interact. energy: 1.706
local terms energy: -112.749368
where:
bonds (distance) C4'-P energy: -25.114
bonds (distance) P-C4' energy: -31.315
flat angles C4'-P-C4' energy: -20.818
flat angles P-C4'-P energy: -15.510
tors. eta vs tors. theta energy: -19.992
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -405.559616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.559616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.745088 (E_RNA)
where:
Base-Base interactions energy: -281.077
where: short stacking energy: -116.651
Base-Backbone interact. energy: -1.233
local terms energy: -125.435542
where:
bonds (distance) C4'-P energy: -28.647
bonds (distance) P-C4' energy: -25.734
flat angles C4'-P-C4' energy: -26.044
flat angles P-C4'-P energy: -16.338
tors. eta vs tors. theta energy: -28.672
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: 5, replica: 8
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -332.802103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.802103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.044887 (E_RNA)
where:
Base-Base interactions energy: -227.693
where: short stacking energy: -92.943
Base-Backbone interact. energy: -0.797
local terms energy: -104.555473
where:
bonds (distance) C4'-P energy: -21.442
bonds (distance) P-C4' energy: -23.333
flat angles C4'-P-C4' energy: -24.255
flat angles P-C4'-P energy: -16.326
tors. eta vs tors. theta energy: -19.199
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -292.155266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.155266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.644927 (E_RNA)
where:
Base-Base interactions energy: -198.175
where: short stacking energy: -88.542
Base-Backbone interact. energy: -2.886
local terms energy: -92.583191
where:
bonds (distance) C4'-P energy: -17.488
bonds (distance) P-C4' energy: -26.044
flat angles C4'-P-C4' energy: -21.285
flat angles P-C4'-P energy: -15.070
tors. eta vs tors. theta energy: -12.696
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: 7, replica: 7
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -282.971080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.971080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.649981 (E_RNA)
where:
Base-Base interactions energy: -184.469
where: short stacking energy: -77.980
Base-Backbone interact. energy: -0.284
local terms energy: -105.896516
where:
bonds (distance) C4'-P energy: -22.584
bonds (distance) P-C4' energy: -20.524
flat angles C4'-P-C4' energy: -26.912
flat angles P-C4'-P energy: -17.665
tors. eta vs tors. theta energy: -18.211
Dist. restrs. and SS energy: 7.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -268.778947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.778947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.391855 (E_RNA)
where:
Base-Base interactions energy: -183.567
where: short stacking energy: -83.920
Base-Backbone interact. energy: -0.239
local terms energy: -86.702602
where:
bonds (distance) C4'-P energy: -19.671
bonds (distance) P-C4' energy: -16.463
flat angles C4'-P-C4' energy: -25.691
flat angles P-C4'-P energy: -12.772
tors. eta vs tors. theta energy: -12.105
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -449.592293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.592293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.445834 (E_RNA)
where:
Base-Base interactions energy: -315.047
where: short stacking energy: -126.746
Base-Backbone interact. energy: -0.068
local terms energy: -136.331449
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -26.837
flat angles C4'-P-C4' energy: -33.039
flat angles P-C4'-P energy: -18.474
tors. eta vs tors. theta energy: -32.334
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: 277
Temperature: 0.964286
Total energy: -424.322294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.322294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.258942 (E_RNA)
where:
Base-Base interactions energy: -292.689
where: short stacking energy: -127.937
Base-Backbone interact. energy: -0.289
local terms energy: -133.281596
where:
bonds (distance) C4'-P energy: -26.700
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -24.121
flat angles P-C4'-P energy: -17.813
tors. eta vs tors. theta energy: -35.336
Dist. restrs. and SS energy: 1.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -368.803585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.803585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.930042 (E_RNA)
where:
Base-Base interactions energy: -262.922
where: short stacking energy: -108.029
Base-Backbone interact. energy: -1.127
local terms energy: -105.880964
where:
bonds (distance) C4'-P energy: -16.619
bonds (distance) P-C4' energy: -26.849
flat angles C4'-P-C4' energy: -24.388
flat angles P-C4'-P energy: -16.371
tors. eta vs tors. theta energy: -21.654
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: 1
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -418.257697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.257697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.274069 (E_RNA)
where:
Base-Base interactions energy: -284.085
where: short stacking energy: -108.367
Base-Backbone interact. energy: -1.677
local terms energy: -134.512035
where:
bonds (distance) C4'-P energy: -28.961
bonds (distance) P-C4' energy: -21.593
flat angles C4'-P-C4' energy: -27.780
flat angles P-C4'-P energy: -24.765
tors. eta vs tors. theta energy: -31.413
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: 5, replica: 8
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -339.258149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.258149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.949654 (E_RNA)
where:
Base-Base interactions energy: -224.954
where: short stacking energy: -106.827
Base-Backbone interact. energy: -0.827
local terms energy: -114.168160
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -28.624
flat angles C4'-P-C4' energy: -21.358
flat angles P-C4'-P energy: -8.493
tors. eta vs tors. theta energy: -30.609
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -306.332039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.332039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.055659 (E_RNA)
where:
Base-Base interactions energy: -200.667
where: short stacking energy: -92.356
Base-Backbone interact. energy: -0.305
local terms energy: -110.084025
where:
bonds (distance) C4'-P energy: -23.541
bonds (distance) P-C4' energy: -19.513
flat angles C4'-P-C4' energy: -27.467
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -22.447
Dist. restrs. and SS energy: 4.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -324.372223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.372223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.468418 (E_RNA)
where:
Base-Base interactions energy: -216.544
where: short stacking energy: -90.463
Base-Backbone interact. energy: -0.403
local terms energy: -108.521573
where:
bonds (distance) C4'-P energy: -26.780
bonds (distance) P-C4' energy: -28.123
flat angles C4'-P-C4' energy: -24.934
flat angles P-C4'-P energy: -13.010
tors. eta vs tors. theta energy: -15.673
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -273.669022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.669022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.504401 (E_RNA)
where:
Base-Base interactions energy: -183.511
where: short stacking energy: -90.406
Base-Backbone interact. energy: 1.576
local terms energy: -95.216307
where:
bonds (distance) C4'-P energy: -21.439
bonds (distance) P-C4' energy: -18.624
flat angles C4'-P-C4' energy: -27.448
flat angles P-C4'-P energy: -16.959
tors. eta vs tors. theta energy: -10.747
Dist. restrs. and SS energy: 2.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -442.046089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.046089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.333729 (E_RNA)
where:
Base-Base interactions energy: -307.709
where: short stacking energy: -129.368
Base-Backbone interact. energy: -0.594
local terms energy: -136.030417
where:
bonds (distance) C4'-P energy: -25.677
bonds (distance) P-C4' energy: -25.914
flat angles C4'-P-C4' energy: -30.968
flat angles P-C4'-P energy: -18.766
tors. eta vs tors. theta energy: -34.706
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: 2, replica: 4
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -428.618720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.618720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.290875 (E_RNA)
where:
Base-Base interactions energy: -297.556
where: short stacking energy: -126.675
Base-Backbone interact. energy: -0.744
local terms energy: -133.990979
where:
bonds (distance) C4'-P energy: -28.361
bonds (distance) P-C4' energy: -23.280
flat angles C4'-P-C4' energy: -25.003
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -35.503
Dist. restrs. and SS energy: 3.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -409.355282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.355282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.100683 (E_RNA)
where:
Base-Base interactions energy: -264.816
where: short stacking energy: -116.978
Base-Backbone interact. energy: -0.327
local terms energy: -146.957603
where:
bonds (distance) C4'-P energy: -30.081
bonds (distance) P-C4' energy: -32.753
flat angles C4'-P-C4' energy: -27.653
flat angles P-C4'-P energy: -20.168
tors. eta vs tors. theta energy: -36.303
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: 4, replica: 2
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -369.938111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.938111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.687541 (E_RNA)
where:
Base-Base interactions energy: -264.319
where: short stacking energy: -110.170
Base-Backbone interact. energy: 0.276
local terms energy: -107.644224
where:
bonds (distance) C4'-P energy: -21.152
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -19.600
flat angles P-C4'-P energy: -13.212
tors. eta vs tors. theta energy: -28.091
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: 7
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -311.426368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.426368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.369404 (E_RNA)
where:
Base-Base interactions energy: -198.347
where: short stacking energy: -90.961
Base-Backbone interact. energy: -0.918
local terms energy: -117.104005
where:
bonds (distance) C4'-P energy: -29.419
bonds (distance) P-C4' energy: -26.342
flat angles C4'-P-C4' energy: -24.589
flat angles P-C4'-P energy: -15.786
tors. eta vs tors. theta energy: -20.968
Dist. restrs. and SS energy: 4.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -325.797055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.797055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.897933 (E_RNA)
where:
Base-Base interactions energy: -219.440
where: short stacking energy: -92.161
Base-Backbone interact. energy: -1.099
local terms energy: -108.358876
where:
bonds (distance) C4'-P energy: -20.983
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -24.719
flat angles P-C4'-P energy: -11.921
tors. eta vs tors. theta energy: -22.185
Dist. restrs. and SS energy: 3.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -307.136907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.136907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.254240 (E_RNA)
where:
Base-Base interactions energy: -204.266
where: short stacking energy: -92.245
Base-Backbone interact. energy: -2.486
local terms energy: -100.502283
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -27.189
flat angles C4'-P-C4' energy: -25.832
flat angles P-C4'-P energy: -11.495
tors. eta vs tors. theta energy: -19.289
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -265.860706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.860706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.507838 (E_RNA)
where:
Base-Base interactions energy: -181.865
where: short stacking energy: -81.096
Base-Backbone interact. energy: -0.053
local terms energy: -92.590324
where:
bonds (distance) C4'-P energy: -27.966
bonds (distance) P-C4' energy: -18.288
flat angles C4'-P-C4' energy: -22.503
flat angles P-C4'-P energy: -10.845
tors. eta vs tors. theta energy: -12.989
Dist. restrs. and SS energy: 8.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -453.244635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.244635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.590439 (E_RNA)
where:
Base-Base interactions energy: -317.140
where: short stacking energy: -133.404
Base-Backbone interact. energy: -0.498
local terms energy: -137.952387
where:
bonds (distance) C4'-P energy: -28.835
bonds (distance) P-C4' energy: -25.425
flat angles C4'-P-C4' energy: -24.989
flat angles P-C4'-P energy: -24.033
tors. eta vs tors. theta energy: -34.670
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: 2, replica: 4
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -435.727321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.727321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.180977 (E_RNA)
where:
Base-Base interactions energy: -304.578
where: short stacking energy: -131.881
Base-Backbone interact. energy: -0.074
local terms energy: -133.528531
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -27.285
flat angles C4'-P-C4' energy: -28.193
flat angles P-C4'-P energy: -15.635
tors. eta vs tors. theta energy: -36.944
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -392.304790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.304790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.727481 (E_RNA)
where:
Base-Base interactions energy: -275.394
where: short stacking energy: -111.703
Base-Backbone interact. energy: -1.202
local terms energy: -117.131495
where:
bonds (distance) C4'-P energy: -23.349
bonds (distance) P-C4' energy: -25.069
flat angles C4'-P-C4' energy: -24.225
flat angles P-C4'-P energy: -15.543
tors. eta vs tors. theta energy: -28.945
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -368.662643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.662643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.516132 (E_RNA)
where:
Base-Base interactions energy: -252.975
where: short stacking energy: -118.029
Base-Backbone interact. energy: -0.265
local terms energy: -119.276114
where:
bonds (distance) C4'-P energy: -22.539
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -26.690
flat angles P-C4'-P energy: -17.240
tors. eta vs tors. theta energy: -24.304
Dist. restrs. and SS energy: 3.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -305.362771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.362771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.214651 (E_RNA)
where:
Base-Base interactions energy: -201.254
where: short stacking energy: -86.770
Base-Backbone interact. energy: -0.567
local terms energy: -106.393067
where:
bonds (distance) C4'-P energy: -21.465
bonds (distance) P-C4' energy: -31.051
flat angles C4'-P-C4' energy: -25.606
flat angles P-C4'-P energy: -10.031
tors. eta vs tors. theta energy: -18.239
Dist. restrs. and SS energy: 2.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -298.765625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.765625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.805018 (E_RNA)
where:
Base-Base interactions energy: -201.402
where: short stacking energy: -93.648
Base-Backbone interact. energy: -0.090
local terms energy: -101.313004
where:
bonds (distance) C4'-P energy: -19.254
bonds (distance) P-C4' energy: -19.827
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -11.399
tors. eta vs tors. theta energy: -19.326
Dist. restrs. and SS energy: 4.039 (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: 6
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -288.890956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.890956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.833801 (E_RNA)
where:
Base-Base interactions energy: -192.750
where: short stacking energy: -69.124
Base-Backbone interact. energy: -0.776
local terms energy: -99.307611
where:
bonds (distance) C4'-P energy: -23.036
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -24.942
flat angles P-C4'-P energy: -16.831
tors. eta vs tors. theta energy: -7.449
Dist. restrs. and SS energy: 3.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -263.016834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.016834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.464230 (E_RNA)
where:
Base-Base interactions energy: -182.034
where: short stacking energy: -72.336
Base-Backbone interact. energy: -0.325
local terms energy: -82.104931
where:
bonds (distance) C4'-P energy: -20.437
bonds (distance) P-C4' energy: -26.962
flat angles C4'-P-C4' energy: -14.537
flat angles P-C4'-P energy: -10.959
tors. eta vs tors. theta energy: -9.210
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: 1, replica: 4
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -443.413656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.413656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.799605 (E_RNA)
where:
Base-Base interactions energy: -312.367
where: short stacking energy: -132.920
Base-Backbone interact. energy: -1.113
local terms energy: -132.319509
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -25.169
flat angles C4'-P-C4' energy: -28.894
flat angles P-C4'-P energy: -20.584
tors. eta vs tors. theta energy: -32.031
Dist. restrs. and SS energy: 2.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -439.889115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.889115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.557846 (E_RNA)
where:
Base-Base interactions energy: -315.399
where: short stacking energy: -135.105
Base-Backbone interact. energy: -0.704
local terms energy: -127.454511
where:
bonds (distance) C4'-P energy: -21.405
bonds (distance) P-C4' energy: -31.211
flat angles C4'-P-C4' energy: -24.150
flat angles P-C4'-P energy: -15.580
tors. eta vs tors. theta energy: -35.110
Dist. restrs. and SS energy: 3.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -410.035258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.035258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.578292 (E_RNA)
where:
Base-Base interactions energy: -280.017
where: short stacking energy: -112.007
Base-Backbone interact. energy: -0.618
local terms energy: -130.943050
where:
bonds (distance) C4'-P energy: -23.266
bonds (distance) P-C4' energy: -25.758
flat angles C4'-P-C4' energy: -30.926
flat angles P-C4'-P energy: -19.752
tors. eta vs tors. theta energy: -31.241
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: 2
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -360.399007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.399007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.121041 (E_RNA)
where:
Base-Base interactions energy: -254.731
where: short stacking energy: -98.584
Base-Backbone interact. energy: -1.586
local terms energy: -105.804066
where:
bonds (distance) C4'-P energy: -18.085
bonds (distance) P-C4' energy: -25.382
flat angles C4'-P-C4' energy: -19.685
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -26.098
Dist. restrs. and SS energy: 1.722 (S_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: 280
Temperature: 1.157143
Total energy: -314.647842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.647842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.380466 (E_RNA)
where:
Base-Base interactions energy: -207.569
where: short stacking energy: -93.265
Base-Backbone interact. energy: -0.721
local terms energy: -109.090076
where:
bonds (distance) C4'-P energy: -16.829
bonds (distance) P-C4' energy: -24.571
flat angles C4'-P-C4' energy: -28.247
flat angles P-C4'-P energy: -20.169
tors. eta vs tors. theta energy: -19.274
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: 6, replica: 7
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -314.092377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.092377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.539402 (E_RNA)
where:
Base-Base interactions energy: -197.543
where: short stacking energy: -98.179
Base-Backbone interact. energy: -0.418
local terms energy: -118.578105
where:
bonds (distance) C4'-P energy: -26.837
bonds (distance) P-C4' energy: -31.052
flat angles C4'-P-C4' energy: -21.330
flat angles P-C4'-P energy: -15.852
tors. eta vs tors. theta energy: -23.508
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -274.034048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.034048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.462132 (E_RNA)
where:
Base-Base interactions energy: -188.262
where: short stacking energy: -83.450
Base-Backbone interact. energy: -0.197
local terms energy: -89.003819
where:
bonds (distance) C4'-P energy: -25.113
bonds (distance) P-C4' energy: -24.215
flat angles C4'-P-C4' energy: -19.564
flat angles P-C4'-P energy: -6.983
tors. eta vs tors. theta energy: -13.130
Dist. restrs. and SS energy: 3.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -268.375979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.375979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.131278 (E_RNA)
where:
Base-Base interactions energy: -186.757
where: short stacking energy: -78.904
Base-Backbone interact. energy: 0.596
local terms energy: -83.970196
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -17.444
flat angles C4'-P-C4' energy: -14.392
flat angles P-C4'-P energy: -15.454
tors. eta vs tors. theta energy: -10.945
Dist. restrs. and SS energy: 1.755 (S_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: 281
Temperature: 0.900000
Total energy: -462.043686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.043686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.352439 (E_RNA)
where:
Base-Base interactions energy: -326.221
where: short stacking energy: -143.205
Base-Backbone interact. energy: -0.498
local terms energy: -139.840130
where:
bonds (distance) C4'-P energy: -22.941
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -31.179
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -37.504
Dist. restrs. and SS energy: 3.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -436.978825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.978825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.365640 (E_RNA)
where:
Base-Base interactions energy: -303.012
where: short stacking energy: -126.295
Base-Backbone interact. energy: -0.708
local terms energy: -136.645766
where:
bonds (distance) C4'-P energy: -20.050
bonds (distance) P-C4' energy: -26.077
flat angles C4'-P-C4' energy: -29.174
flat angles P-C4'-P energy: -26.743
tors. eta vs tors. theta energy: -34.601
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: 3, replica: 1
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -419.706476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.706476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.165192 (E_RNA)
where:
Base-Base interactions energy: -281.872
where: short stacking energy: -107.173
Base-Backbone interact. energy: -2.786
local terms energy: -136.506661
where:
bonds (distance) C4'-P energy: -28.207
bonds (distance) P-C4' energy: -27.002
flat angles C4'-P-C4' energy: -28.121
flat angles P-C4'-P energy: -19.547
tors. eta vs tors. theta energy: -33.630
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -384.902231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.902231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.220133 (E_RNA)
where:
Base-Base interactions energy: -253.366
where: short stacking energy: -112.626
Base-Backbone interact. energy: -0.742
local terms energy: -134.111840
where:
bonds (distance) C4'-P energy: -24.964
bonds (distance) P-C4' energy: -31.087
flat angles C4'-P-C4' energy: -25.475
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -31.098
Dist. restrs. and SS energy: 3.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -307.997387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.997387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.485469 (E_RNA)
where:
Base-Base interactions energy: -201.243
where: short stacking energy: -84.323
Base-Backbone interact. energy: -1.253
local terms energy: -107.989365
where:
bonds (distance) C4'-P energy: -21.032
bonds (distance) P-C4' energy: -23.243
flat angles C4'-P-C4' energy: -27.567
flat angles P-C4'-P energy: -18.647
tors. eta vs tors. theta energy: -17.500
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -298.672990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.672990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.932607 (E_RNA)
where:
Base-Base interactions energy: -194.237
where: short stacking energy: -94.931
Base-Backbone interact. energy: -0.615
local terms energy: -105.080755
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -21.957
flat angles C4'-P-C4' energy: -26.677
flat angles P-C4'-P energy: -11.282
tors. eta vs tors. theta energy: -21.943
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: 7, replica: 5
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -269.652915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.652915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.801816 (E_RNA)
where:
Base-Base interactions energy: -170.983
where: short stacking energy: -75.809
Base-Backbone interact. energy: 0.539
local terms energy: -100.357164
where:
bonds (distance) C4'-P energy: -17.763
bonds (distance) P-C4' energy: -28.086
flat angles C4'-P-C4' energy: -23.391
flat angles P-C4'-P energy: -14.738
tors. eta vs tors. theta energy: -16.380
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: 8, replica: 6
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -289.409557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.409557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.222456 (E_RNA)
where:
Base-Base interactions energy: -184.516
where: short stacking energy: -79.812
Base-Backbone interact. energy: -1.012
local terms energy: -107.695095
where:
bonds (distance) C4'-P energy: -22.898
bonds (distance) P-C4' energy: -29.669
flat angles C4'-P-C4' energy: -20.790
flat angles P-C4'-P energy: -15.647
tors. eta vs tors. theta energy: -18.691
Dist. restrs. and SS energy: 3.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -449.736874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.736874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.110419 (E_RNA)
where:
Base-Base interactions energy: -306.537
where: short stacking energy: -123.491
Base-Backbone interact. energy: -1.337
local terms energy: -145.236827
where:
bonds (distance) C4'-P energy: -25.280
bonds (distance) P-C4' energy: -32.340
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -36.114
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: 2, replica: 4
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -458.164199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.164199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.120719 (E_RNA)
where:
Base-Base interactions energy: -316.768
where: short stacking energy: -134.114
Base-Backbone interact. energy: -0.538
local terms energy: -145.938799
where:
bonds (distance) C4'-P energy: -29.921
bonds (distance) P-C4' energy: -30.056
flat angles C4'-P-C4' energy: -27.307
flat angles P-C4'-P energy: -23.072
tors. eta vs tors. theta energy: -35.583
Dist. restrs. and SS energy: 3.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -368.603594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.603594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.943657 (E_RNA)
where:
Base-Base interactions energy: -258.915
where: short stacking energy: -112.185
Base-Backbone interact. energy: -0.039
local terms energy: -111.990040
where:
bonds (distance) C4'-P energy: -14.821
bonds (distance) P-C4' energy: -24.642
flat angles C4'-P-C4' energy: -27.667
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -25.289
Dist. restrs. and SS energy: 2.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -411.135248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.135248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.944530 (E_RNA)
where:
Base-Base interactions energy: -282.057
where: short stacking energy: -113.212
Base-Backbone interact. energy: -0.904
local terms energy: -129.984109
where:
bonds (distance) C4'-P energy: -24.800
bonds (distance) P-C4' energy: -33.713
flat angles C4'-P-C4' energy: -25.896
flat angles P-C4'-P energy: -18.845
tors. eta vs tors. theta energy: -26.730
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -300.335795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.335795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.343112 (E_RNA)
where:
Base-Base interactions energy: -192.967
where: short stacking energy: -83.626
Base-Backbone interact. energy: -0.437
local terms energy: -107.939530
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -31.108
flat angles C4'-P-C4' energy: -21.656
flat angles P-C4'-P energy: -17.539
tors. eta vs tors. theta energy: -15.675
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -312.847077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.847077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.723236 (E_RNA)
where:
Base-Base interactions energy: -209.237
where: short stacking energy: -91.839
Base-Backbone interact. energy: 1.766
local terms energy: -106.252308
where:
bonds (distance) C4'-P energy: -22.625
bonds (distance) P-C4' energy: -22.296
flat angles C4'-P-C4' energy: -26.204
flat angles P-C4'-P energy: -17.260
tors. eta vs tors. theta energy: -17.867
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -282.414197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.414197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.371561 (E_RNA)
where:
Base-Base interactions energy: -197.270
where: short stacking energy: -79.956
Base-Backbone interact. energy: -1.482
local terms energy: -87.619541
where:
bonds (distance) C4'-P energy: -20.157
bonds (distance) P-C4' energy: -28.234
flat angles C4'-P-C4' energy: -18.442
flat angles P-C4'-P energy: -13.962
tors. eta vs tors. theta energy: -6.825
Dist. restrs. and SS energy: 3.957 (S_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: 282
Temperature: 1.350000
Total energy: -285.100440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.100440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.385049 (E_RNA)
where:
Base-Base interactions energy: -197.284
where: short stacking energy: -81.831
Base-Backbone interact. energy: -1.627
local terms energy: -86.473803
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -18.879
flat angles C4'-P-C4' energy: -18.213
flat angles P-C4'-P energy: -15.023
tors. eta vs tors. theta energy: -10.222
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -440.134701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.134701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.855141 (E_RNA)
where:
Base-Base interactions energy: -304.393
where: short stacking energy: -121.143
Base-Backbone interact. energy: -0.838
local terms energy: -139.624181
where:
bonds (distance) C4'-P energy: -29.084
bonds (distance) P-C4' energy: -29.094
flat angles C4'-P-C4' energy: -33.573
flat angles P-C4'-P energy: -16.786
tors. eta vs tors. theta energy: -31.087
Dist. restrs. and SS energy: 4.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -435.600902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.600902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.662585 (E_RNA)
where:
Base-Base interactions energy: -309.674
where: short stacking energy: -137.299
Base-Backbone interact. energy: -1.147
local terms energy: -127.842061
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -23.162
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -21.103
tors. eta vs tors. theta energy: -35.314
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: 2
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -368.518541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.518541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.100719 (E_RNA)
where:
Base-Base interactions energy: -256.618
where: short stacking energy: -115.115
Base-Backbone interact. energy: -0.398
local terms energy: -114.085434
where:
bonds (distance) C4'-P energy: -19.085
bonds (distance) P-C4' energy: -25.999
flat angles C4'-P-C4' energy: -27.738
flat angles P-C4'-P energy: -14.436
tors. eta vs tors. theta energy: -26.829
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: 4, replica: 1
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -415.343593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.343593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.486223 (E_RNA)
where:
Base-Base interactions energy: -279.942
where: short stacking energy: -121.146
Base-Backbone interact. energy: -1.004
local terms energy: -135.540693
where:
bonds (distance) C4'-P energy: -21.059
bonds (distance) P-C4' energy: -29.887
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -33.226
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -283.855646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.855646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.362979 (E_RNA)
where:
Base-Base interactions energy: -191.313
where: short stacking energy: -71.552
Base-Backbone interact. energy: 1.155
local terms energy: -97.205091
where:
bonds (distance) C4'-P energy: -21.515
bonds (distance) P-C4' energy: -27.311
flat angles C4'-P-C4' energy: -19.512
flat angles P-C4'-P energy: -12.694
tors. eta vs tors. theta energy: -16.174
Dist. restrs. and SS energy: 3.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -294.698249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.698249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.428635 (E_RNA)
where:
Base-Base interactions energy: -191.954
where: short stacking energy: -82.345
Base-Backbone interact. energy: -0.206
local terms energy: -103.267814
where:
bonds (distance) C4'-P energy: -21.289
bonds (distance) P-C4' energy: -21.185
flat angles C4'-P-C4' energy: -26.763
flat angles P-C4'-P energy: -16.237
tors. eta vs tors. theta energy: -17.794
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -282.930907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.930907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.430382 (E_RNA)
where:
Base-Base interactions energy: -202.242
where: short stacking energy: -89.315
Base-Backbone interact. energy: -0.690
local terms energy: -82.498625
where:
bonds (distance) C4'-P energy: -17.522
bonds (distance) P-C4' energy: -19.574
flat angles C4'-P-C4' energy: -20.014
flat angles P-C4'-P energy: -11.230
tors. eta vs tors. theta energy: -14.159
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: 8, replica: 6
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -282.251354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.251354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.290223 (E_RNA)
where:
Base-Base interactions energy: -185.029
where: short stacking energy: -79.775
Base-Backbone interact. energy: -0.271
local terms energy: -97.990122
where:
bonds (distance) C4'-P energy: -22.125
bonds (distance) P-C4' energy: -20.876
flat angles C4'-P-C4' energy: -25.003
flat angles P-C4'-P energy: -14.605
tors. eta vs tors. theta energy: -15.381
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: 1, replica: 3
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -434.941303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.941303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.111504 (E_RNA)
where:
Base-Base interactions energy: -307.191
where: short stacking energy: -117.725
Base-Backbone interact. energy: -1.156
local terms energy: -132.764574
where:
bonds (distance) C4'-P energy: -30.164
bonds (distance) P-C4' energy: -20.331
flat angles C4'-P-C4' energy: -29.057
flat angles P-C4'-P energy: -21.548
tors. eta vs tors. theta energy: -31.666
Dist. restrs. and SS energy: 6.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -432.045284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.045284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.324767 (E_RNA)
where:
Base-Base interactions energy: -294.268
where: short stacking energy: -121.575
Base-Backbone interact. energy: 0.181
local terms energy: -140.739119
where:
bonds (distance) C4'-P energy: -28.346
bonds (distance) P-C4' energy: -31.224
flat angles C4'-P-C4' energy: -30.514
flat angles P-C4'-P energy: -17.192
tors. eta vs tors. theta energy: -33.462
Dist. restrs. and SS energy: 2.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -420.634823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.634823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.968598 (E_RNA)
where:
Base-Base interactions energy: -290.616
where: short stacking energy: -121.061
Base-Backbone interact. energy: -1.394
local terms energy: -130.958674
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -29.308
flat angles C4'-P-C4' energy: -28.298
flat angles P-C4'-P energy: -14.723
tors. eta vs tors. theta energy: -35.620
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: 4, replica: 2
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -368.203849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.203849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.900232 (E_RNA)
where:
Base-Base interactions energy: -255.555
where: short stacking energy: -103.116
Base-Backbone interact. energy: 0.289
local terms energy: -115.634524
where:
bonds (distance) C4'-P energy: -19.977
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -15.720
tors. eta vs tors. theta energy: -21.618
Dist. restrs. and SS energy: 2.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -305.253205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.253205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.514851 (E_RNA)
where:
Base-Base interactions energy: -207.596
where: short stacking energy: -88.772
Base-Backbone interact. energy: 0.080
local terms energy: -101.998997
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -25.874
flat angles C4'-P-C4' energy: -23.052
flat angles P-C4'-P energy: -13.535
tors. eta vs tors. theta energy: -19.697
Dist. restrs. and SS energy: 4.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -282.581393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.581393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.676643 (E_RNA)
where:
Base-Base interactions energy: -192.138
where: short stacking energy: -79.066
Base-Backbone interact. energy: -0.305
local terms energy: -97.233488
where:
bonds (distance) C4'-P energy: -26.836
bonds (distance) P-C4' energy: -17.300
flat angles C4'-P-C4' energy: -22.964
flat angles P-C4'-P energy: -12.994
tors. eta vs tors. theta energy: -17.141
Dist. restrs. and SS energy: 7.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -307.407687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.407687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.866739 (E_RNA)
where:
Base-Base interactions energy: -212.302
where: short stacking energy: -100.591
Base-Backbone interact. energy: -0.724
local terms energy: -97.840880
where:
bonds (distance) C4'-P energy: -22.360
bonds (distance) P-C4' energy: -18.673
flat angles C4'-P-C4' energy: -20.941
flat angles P-C4'-P energy: -15.180
tors. eta vs tors. theta energy: -20.687
Dist. restrs. and SS energy: 3.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -265.376308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.376308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.128319 (E_RNA)
where:
Base-Base interactions energy: -169.698
where: short stacking energy: -75.260
Base-Backbone interact. energy: 0.514
local terms energy: -96.944221
where:
bonds (distance) C4'-P energy: -20.195
bonds (distance) P-C4' energy: -26.781
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -10.835
tors. eta vs tors. theta energy: -10.531
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: 1, replica: 3
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -442.057398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.057398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.585531 (E_RNA)
where:
Base-Base interactions energy: -318.808
where: short stacking energy: -133.152
Base-Backbone interact. energy: -2.032
local terms energy: -126.745625
where:
bonds (distance) C4'-P energy: -28.522
bonds (distance) P-C4' energy: -21.271
flat angles C4'-P-C4' energy: -23.108
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -32.707
Dist. restrs. and SS energy: 5.528 (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: 285
Temperature: 0.964286
Total energy: -432.973439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.973439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.838739 (E_RNA)
where:
Base-Base interactions energy: -304.208
where: short stacking energy: -128.805
Base-Backbone interact. energy: -0.513
local terms energy: -131.117453
where:
bonds (distance) C4'-P energy: -22.240
bonds (distance) P-C4' energy: -26.786
flat angles C4'-P-C4' energy: -29.736
flat angles P-C4'-P energy: -20.166
tors. eta vs tors. theta energy: -32.189
Dist. restrs. and SS energy: 2.865 (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: 1
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -401.934563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.934563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.166975 (E_RNA)
where:
Base-Base interactions energy: -281.172
where: short stacking energy: -115.907
Base-Backbone interact. energy: -0.321
local terms energy: -121.674327
where:
bonds (distance) C4'-P energy: -22.635
bonds (distance) P-C4' energy: -25.169
flat angles C4'-P-C4' energy: -26.252
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -27.869
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -395.927146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.927146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.033630 (E_RNA)
where:
Base-Base interactions energy: -278.011
where: short stacking energy: -111.317
Base-Backbone interact. energy: -0.230
local terms energy: -118.792586
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -21.199
flat angles C4'-P-C4' energy: -27.437
flat angles P-C4'-P energy: -11.591
tors. eta vs tors. theta energy: -32.465
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -291.878253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.878253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.737693 (E_RNA)
where:
Base-Base interactions energy: -198.095
where: short stacking energy: -84.412
Base-Backbone interact. energy: -0.393
local terms energy: -99.249129
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -26.799
flat angles C4'-P-C4' energy: -25.158
flat angles P-C4'-P energy: -9.122
tors. eta vs tors. theta energy: -13.152
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: 6, replica: 5
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -298.097468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.097468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.307556 (E_RNA)
where:
Base-Base interactions energy: -193.067
where: short stacking energy: -78.294
Base-Backbone interact. energy: -0.137
local terms energy: -106.103473
where:
bonds (distance) C4'-P energy: -25.706
bonds (distance) P-C4' energy: -28.945
flat angles C4'-P-C4' energy: -20.544
flat angles P-C4'-P energy: -12.732
tors. eta vs tors. theta energy: -18.176
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -306.956985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.956985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.563816 (E_RNA)
where:
Base-Base interactions energy: -198.179
where: short stacking energy: -83.402
Base-Backbone interact. energy: -0.317
local terms energy: -110.068140
where:
bonds (distance) C4'-P energy: -26.953
bonds (distance) P-C4' energy: -25.642
flat angles C4'-P-C4' energy: -21.434
flat angles P-C4'-P energy: -11.744
tors. eta vs tors. theta energy: -24.295
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: 8, replica: 6
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -280.350467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.350467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.123391 (E_RNA)
where:
Base-Base interactions energy: -182.340
where: short stacking energy: -75.852
Base-Backbone interact. energy: -0.516
local terms energy: -99.268054
where:
bonds (distance) C4'-P energy: -24.990
bonds (distance) P-C4' energy: -30.298
flat angles C4'-P-C4' energy: -21.424
flat angles P-C4'-P energy: -10.979
tors. eta vs tors. theta energy: -11.577
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -449.337972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.337972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.767687 (E_RNA)
where:
Base-Base interactions energy: -316.245
where: short stacking energy: -127.728
Base-Backbone interact. energy: -1.807
local terms energy: -136.716217
where:
bonds (distance) C4'-P energy: -30.892
bonds (distance) P-C4' energy: -26.679
flat angles C4'-P-C4' energy: -31.355
flat angles P-C4'-P energy: -18.168
tors. eta vs tors. theta energy: -29.621
Dist. restrs. and SS energy: 5.430 (S_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: 286
Temperature: 0.964286
Total energy: -433.885608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.885608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.749987 (E_RNA)
where:
Base-Base interactions energy: -297.718
where: short stacking energy: -126.162
Base-Backbone interact. energy: -0.879
local terms energy: -137.153500
where:
bonds (distance) C4'-P energy: -26.872
bonds (distance) P-C4' energy: -26.626
flat angles C4'-P-C4' energy: -31.242
flat angles P-C4'-P energy: -18.860
tors. eta vs tors. theta energy: -33.554
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: 3, replica: 2
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -426.420042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.420042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.463489 (E_RNA)
where:
Base-Base interactions energy: -299.284
where: short stacking energy: -123.247
Base-Backbone interact. energy: 1.187
local terms energy: -129.366297
where:
bonds (distance) C4'-P energy: -25.145
bonds (distance) P-C4' energy: -24.122
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -21.549
tors. eta vs tors. theta energy: -29.153
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -394.771173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.771173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.871726 (E_RNA)
where:
Base-Base interactions energy: -273.243
where: short stacking energy: -114.044
Base-Backbone interact. energy: -0.299
local terms energy: -122.329306
where:
bonds (distance) C4'-P energy: -21.677
bonds (distance) P-C4' energy: -24.961
flat angles C4'-P-C4' energy: -25.807
flat angles P-C4'-P energy: -20.481
tors. eta vs tors. theta energy: -29.404
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -290.007306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.007306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.774305 (E_RNA)
where:
Base-Base interactions energy: -188.255
where: short stacking energy: -81.410
Base-Backbone interact. energy: -0.669
local terms energy: -103.849473
where:
bonds (distance) C4'-P energy: -20.881
bonds (distance) P-C4' energy: -22.414
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -9.886
tors. eta vs tors. theta energy: -22.456
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: 6, replica: 7
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -292.180379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.180379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.237039 (E_RNA)
where:
Base-Base interactions energy: -190.054
where: short stacking energy: -82.919
Base-Backbone interact. energy: -1.775
local terms energy: -102.408217
where:
bonds (distance) C4'-P energy: -19.043
bonds (distance) P-C4' energy: -26.572
flat angles C4'-P-C4' energy: -25.849
flat angles P-C4'-P energy: -12.651
tors. eta vs tors. theta energy: -18.293
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: 7, replica: 8
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -328.355170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.355170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.479542 (E_RNA)
where:
Base-Base interactions energy: -212.255
where: short stacking energy: -95.293
Base-Backbone interact. energy: -0.343
local terms energy: -116.880905
where:
bonds (distance) C4'-P energy: -23.472
bonds (distance) P-C4' energy: -25.053
flat angles C4'-P-C4' energy: -24.623
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -24.826
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: 8, replica: 6
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -264.478763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.478763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.869371 (E_RNA)
where:
Base-Base interactions energy: -176.147
where: short stacking energy: -80.310
Base-Backbone interact. energy: 1.441
local terms energy: -92.163625
where:
bonds (distance) C4'-P energy: -20.519
bonds (distance) P-C4' energy: -24.276
flat angles C4'-P-C4' energy: -18.846
flat angles P-C4'-P energy: -14.965
tors. eta vs tors. theta energy: -13.558
Dist. restrs. and SS energy: 2.391 (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: 3
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -439.433640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.433640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.936771 (E_RNA)
where:
Base-Base interactions energy: -312.667
where: short stacking energy: -122.847
Base-Backbone interact. energy: -0.851
local terms energy: -131.418739
where:
bonds (distance) C4'-P energy: -27.885
bonds (distance) P-C4' energy: -23.018
flat angles C4'-P-C4' energy: -30.366
flat angles P-C4'-P energy: -18.629
tors. eta vs tors. theta energy: -31.522
Dist. restrs. and SS energy: 5.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -441.405009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.405009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.602429 (E_RNA)
where:
Base-Base interactions energy: -308.053
where: short stacking energy: -132.897
Base-Backbone interact. energy: -0.567
local terms energy: -134.032183
where:
bonds (distance) C4'-P energy: -26.547
bonds (distance) P-C4' energy: -25.083
flat angles C4'-P-C4' energy: -26.375
flat angles P-C4'-P energy: -20.976
tors. eta vs tors. theta energy: -35.051
Dist. restrs. and SS energy: 1.197 (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: 287
Temperature: 1.028571
Total energy: -426.838566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.838566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.820641 (E_RNA)
where:
Base-Base interactions energy: -300.852
where: short stacking energy: -124.235
Base-Backbone interact. energy: -0.029
local terms energy: -128.938823
where:
bonds (distance) C4'-P energy: -25.529
bonds (distance) P-C4' energy: -24.799
flat angles C4'-P-C4' energy: -31.333
flat angles P-C4'-P energy: -15.460
tors. eta vs tors. theta energy: -31.819
Dist. restrs. and SS energy: 2.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -407.611998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.611998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.355444 (E_RNA)
where:
Base-Base interactions energy: -291.149
where: short stacking energy: -113.661
Base-Backbone interact. energy: -0.327
local terms energy: -118.879310
where:
bonds (distance) C4'-P energy: -22.676
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -25.817
flat angles P-C4'-P energy: -17.538
tors. eta vs tors. theta energy: -27.055
Dist. restrs. and SS energy: 2.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -299.203586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.203586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.288835 (E_RNA)
where:
Base-Base interactions energy: -198.951
where: short stacking energy: -92.181
Base-Backbone interact. energy: 0.462
local terms energy: -104.800622
where:
bonds (distance) C4'-P energy: -15.047
bonds (distance) P-C4' energy: -24.909
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -16.533
tors. eta vs tors. theta energy: -21.966
Dist. restrs. and SS energy: 4.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -312.008084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.008084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.900815 (E_RNA)
where:
Base-Base interactions energy: -200.683
where: short stacking energy: -81.901
Base-Backbone interact. energy: -1.123
local terms energy: -111.095260
where:
bonds (distance) C4'-P energy: -20.292
bonds (distance) P-C4' energy: -30.428
flat angles C4'-P-C4' energy: -21.863
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -18.689
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -283.986084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.986084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.094809 (E_RNA)
where:
Base-Base interactions energy: -184.226
where: short stacking energy: -75.275
Base-Backbone interact. energy: -1.294
local terms energy: -101.574935
where:
bonds (distance) C4'-P energy: -22.233
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -23.450
flat angles P-C4'-P energy: -17.969
tors. eta vs tors. theta energy: -15.495
Dist. restrs. and SS energy: 3.109 (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: 287
Temperature: 1.350000
Total energy: -272.180002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.180002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.648687 (E_RNA)
where:
Base-Base interactions energy: -169.991
where: short stacking energy: -80.729
Base-Backbone interact. energy: 3.194
local terms energy: -106.851949
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -26.558
flat angles C4'-P-C4' energy: -23.535
flat angles P-C4'-P energy: -18.700
tors. eta vs tors. theta energy: -12.999
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -453.825240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.825240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.536115 (E_RNA)
where:
Base-Base interactions energy: -323.914
where: short stacking energy: -129.565
Base-Backbone interact. energy: -3.517
local terms energy: -131.104732
where:
bonds (distance) C4'-P energy: -16.660
bonds (distance) P-C4' energy: -32.045
flat angles C4'-P-C4' energy: -30.697
flat angles P-C4'-P energy: -17.752
tors. eta vs tors. theta energy: -33.951
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: 2, replica: 2
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -427.788158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.788158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.484522 (E_RNA)
where:
Base-Base interactions energy: -299.574
where: short stacking energy: -125.921
Base-Backbone interact. energy: -0.396
local terms energy: -128.514887
where:
bonds (distance) C4'-P energy: -31.420
bonds (distance) P-C4' energy: -24.293
flat angles C4'-P-C4' energy: -23.975
flat angles P-C4'-P energy: -16.611
tors. eta vs tors. theta energy: -32.216
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -410.138139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.138139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.071886 (E_RNA)
where:
Base-Base interactions energy: -285.315
where: short stacking energy: -120.080
Base-Backbone interact. energy: -0.624
local terms energy: -126.132722
where:
bonds (distance) C4'-P energy: -21.235
bonds (distance) P-C4' energy: -30.240
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -17.373
tors. eta vs tors. theta energy: -27.689
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -420.359293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.359293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.998708 (E_RNA)
where:
Base-Base interactions energy: -290.917
where: short stacking energy: -118.634
Base-Backbone interact. energy: -1.803
local terms energy: -130.278570
where:
bonds (distance) C4'-P energy: -22.559
bonds (distance) P-C4' energy: -26.493
flat angles C4'-P-C4' energy: -25.546
flat angles P-C4'-P energy: -24.149
tors. eta vs tors. theta energy: -31.531
Dist. restrs. and SS energy: 2.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -309.430482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.430482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.483266 (E_RNA)
where:
Base-Base interactions energy: -193.983
where: short stacking energy: -79.746
Base-Backbone interact. energy: -0.222
local terms energy: -118.278320
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -25.815
flat angles C4'-P-C4' energy: -27.036
flat angles P-C4'-P energy: -21.302
tors. eta vs tors. theta energy: -17.900
Dist. restrs. and SS energy: 3.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -293.624621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.624621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.838968 (E_RNA)
where:
Base-Base interactions energy: -197.570
where: short stacking energy: -77.467
Base-Backbone interact. energy: -0.818
local terms energy: -96.450543
where:
bonds (distance) C4'-P energy: -22.204
bonds (distance) P-C4' energy: -17.793
flat angles C4'-P-C4' energy: -23.318
flat angles P-C4'-P energy: -21.179
tors. eta vs tors. theta energy: -11.956
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: 7, replica: 6
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -277.642750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.642750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.559265 (E_RNA)
where:
Base-Base interactions energy: -185.843
where: short stacking energy: -70.024
Base-Backbone interact. energy: -0.094
local terms energy: -93.622266
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -19.406
flat angles P-C4'-P energy: -11.331
tors. eta vs tors. theta energy: -12.656
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: 8, replica: 7
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -263.764094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.764094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.702047 (E_RNA)
where:
Base-Base interactions energy: -168.738
where: short stacking energy: -70.213
Base-Backbone interact. energy: 2.923
local terms energy: -99.887329
where:
bonds (distance) C4'-P energy: -20.031
bonds (distance) P-C4' energy: -22.790
flat angles C4'-P-C4' energy: -24.995
flat angles P-C4'-P energy: -12.727
tors. eta vs tors. theta energy: -19.344
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -455.510537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.510537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.274940 (E_RNA)
where:
Base-Base interactions energy: -320.818
where: short stacking energy: -128.467
Base-Backbone interact. energy: -3.625
local terms energy: -135.831792
where:
bonds (distance) C4'-P energy: -22.818
bonds (distance) P-C4' energy: -31.636
flat angles C4'-P-C4' energy: -29.120
flat angles P-C4'-P energy: -18.968
tors. eta vs tors. theta energy: -33.288
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: 2, replica: 2
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -425.354184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.354184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.627094 (E_RNA)
where:
Base-Base interactions energy: -286.823
where: short stacking energy: -122.808
Base-Backbone interact. energy: -0.198
local terms energy: -139.734005
where:
bonds (distance) C4'-P energy: -27.660
bonds (distance) P-C4' energy: -26.639
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -19.128
tors. eta vs tors. theta energy: -33.924
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -423.959126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.959126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.901935 (E_RNA)
where:
Base-Base interactions energy: -285.966
where: short stacking energy: -120.714
Base-Backbone interact. energy: -0.046
local terms energy: -140.889549
where:
bonds (distance) C4'-P energy: -26.252
bonds (distance) P-C4' energy: -27.859
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -19.526
tors. eta vs tors. theta energy: -35.033
Dist. restrs. and SS energy: 2.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -404.906674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.906674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.806526 (E_RNA)
where:
Base-Base interactions energy: -283.228
where: short stacking energy: -116.581
Base-Backbone interact. energy: -0.401
local terms energy: -124.177531
where:
bonds (distance) C4'-P energy: -19.309
bonds (distance) P-C4' energy: -31.268
flat angles C4'-P-C4' energy: -22.369
flat angles P-C4'-P energy: -20.462
tors. eta vs tors. theta energy: -30.769
Dist. restrs. and SS energy: 2.900 (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: 5
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -304.609375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.609375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.797296 (E_RNA)
where:
Base-Base interactions energy: -206.706
where: short stacking energy: -98.924
Base-Backbone interact. energy: -0.230
local terms energy: -102.861334
where:
bonds (distance) C4'-P energy: -27.719
bonds (distance) P-C4' energy: -19.248
flat angles C4'-P-C4' energy: -29.021
flat angles P-C4'-P energy: -5.766
tors. eta vs tors. theta energy: -21.107
Dist. restrs. and SS energy: 5.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -294.467095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.467095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.667187 (E_RNA)
where:
Base-Base interactions energy: -189.031
where: short stacking energy: -88.910
Base-Backbone interact. energy: -0.330
local terms energy: -106.305315
where:
bonds (distance) C4'-P energy: -19.252
bonds (distance) P-C4' energy: -28.334
flat angles C4'-P-C4' energy: -22.424
flat angles P-C4'-P energy: -15.270
tors. eta vs tors. theta energy: -21.026
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -300.140620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.140620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.652792 (E_RNA)
where:
Base-Base interactions energy: -193.872
where: short stacking energy: -73.795
Base-Backbone interact. energy: 0.707
local terms energy: -107.487585
where:
bonds (distance) C4'-P energy: -21.288
bonds (distance) P-C4' energy: -27.127
flat angles C4'-P-C4' energy: -23.487
flat angles P-C4'-P energy: -17.181
tors. eta vs tors. theta energy: -18.404
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: 8, replica: 7
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -270.506012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.506012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.744517 (E_RNA)
where:
Base-Base interactions energy: -186.633
where: short stacking energy: -74.408
Base-Backbone interact. energy: 2.170
local terms energy: -88.280825
where:
bonds (distance) C4'-P energy: -20.629
bonds (distance) P-C4' energy: -27.620
flat angles C4'-P-C4' energy: -22.537
flat angles P-C4'-P energy: -8.233
tors. eta vs tors. theta energy: -9.262
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: 1, replica: 2
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -449.284828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.284828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.751298 (E_RNA)
where:
Base-Base interactions energy: -313.873
where: short stacking energy: -127.830
Base-Backbone interact. energy: -0.226
local terms energy: -135.652609
where:
bonds (distance) C4'-P energy: -30.189
bonds (distance) P-C4' energy: -19.632
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -19.576
tors. eta vs tors. theta energy: -36.021
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: 2, replica: 3
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -451.999676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.999676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.364125 (E_RNA)
where:
Base-Base interactions energy: -307.092
where: short stacking energy: -128.414
Base-Backbone interact. energy: -0.722
local terms energy: -148.550335
where:
bonds (distance) C4'-P energy: -29.018
bonds (distance) P-C4' energy: -31.273
flat angles C4'-P-C4' energy: -28.880
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -39.037
Dist. restrs. and SS energy: 4.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -427.451583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.451583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.304736 (E_RNA)
where:
Base-Base interactions energy: -294.752
where: short stacking energy: -130.508
Base-Backbone interact. energy: -1.122
local terms energy: -135.430758
where:
bonds (distance) C4'-P energy: -28.628
bonds (distance) P-C4' energy: -22.674
flat angles C4'-P-C4' energy: -28.073
flat angles P-C4'-P energy: -20.896
tors. eta vs tors. theta energy: -35.160
Dist. restrs. and SS energy: 3.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -389.564258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.564258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.583648 (E_RNA)
where:
Base-Base interactions energy: -272.358
where: short stacking energy: -111.882
Base-Backbone interact. energy: -0.156
local terms energy: -122.069019
where:
bonds (distance) C4'-P energy: -23.349
bonds (distance) P-C4' energy: -24.630
flat angles C4'-P-C4' energy: -24.470
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -29.916
Dist. restrs. and SS energy: 5.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -332.103960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.103960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.668838 (E_RNA)
where:
Base-Base interactions energy: -223.825
where: short stacking energy: -99.174
Base-Backbone interact. energy: 1.039
local terms energy: -110.883317
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -21.758
flat angles C4'-P-C4' energy: -26.862
flat angles P-C4'-P energy: -16.423
tors. eta vs tors. theta energy: -18.067
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: 6, replica: 5
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -312.318446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.318446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.318423 (E_RNA)
where:
Base-Base interactions energy: -221.037
where: short stacking energy: -88.338
Base-Backbone interact. energy: -0.683
local terms energy: -97.598232
where:
bonds (distance) C4'-P energy: -14.514
bonds (distance) P-C4' energy: -19.715
flat angles C4'-P-C4' energy: -26.411
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -18.321
Dist. restrs. and SS energy: 7.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -268.408300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.408300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.494426 (E_RNA)
where:
Base-Base interactions energy: -167.861
where: short stacking energy: -70.182
Base-Backbone interact. energy: -0.610
local terms energy: -101.023405
where:
bonds (distance) C4'-P energy: -20.339
bonds (distance) P-C4' energy: -27.615
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -15.506
tors. eta vs tors. theta energy: -10.225
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: 8, replica: 6
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -301.846726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.846726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.944130 (E_RNA)
where:
Base-Base interactions energy: -203.204
where: short stacking energy: -84.816
Base-Backbone interact. energy: 0.466
local terms energy: -101.206334
where:
bonds (distance) C4'-P energy: -21.678
bonds (distance) P-C4' energy: -24.269
flat angles C4'-P-C4' energy: -20.074
flat angles P-C4'-P energy: -17.020
tors. eta vs tors. theta energy: -18.166
Dist. restrs. and SS energy: 2.097 (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: 2
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -440.053321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.053321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.583982 (E_RNA)
where:
Base-Base interactions energy: -309.547
where: short stacking energy: -131.374
Base-Backbone interact. energy: 0.859
local terms energy: -131.896496
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -24.193
flat angles C4'-P-C4' energy: -25.674
flat angles P-C4'-P energy: -17.441
tors. eta vs tors. theta energy: -38.125
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -454.469616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.469616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.293352 (E_RNA)
where:
Base-Base interactions energy: -316.512
where: short stacking energy: -129.191
Base-Backbone interact. energy: -0.823
local terms energy: -141.958280
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -25.985
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -22.068
tors. eta vs tors. theta energy: -33.009
Dist. restrs. and SS energy: 4.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -432.273657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.273657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.101809 (E_RNA)
where:
Base-Base interactions energy: -296.652
where: short stacking energy: -124.792
Base-Backbone interact. energy: -0.898
local terms energy: -137.551812
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -20.639
tors. eta vs tors. theta energy: -36.051
Dist. restrs. and SS energy: 2.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -412.659221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.659221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.432783 (E_RNA)
where:
Base-Base interactions energy: -290.287
where: short stacking energy: -123.124
Base-Backbone interact. energy: -0.101
local terms energy: -125.044821
where:
bonds (distance) C4'-P energy: -23.524
bonds (distance) P-C4' energy: -28.790
flat angles C4'-P-C4' energy: -27.632
flat angles P-C4'-P energy: -18.632
tors. eta vs tors. theta energy: -26.467
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: 5, replica: 8
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -336.076753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.076753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.251755 (E_RNA)
where:
Base-Base interactions energy: -217.278
where: short stacking energy: -93.435
Base-Backbone interact. energy: -3.359
local terms energy: -117.614067
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -24.994
flat angles C4'-P-C4' energy: -25.014
flat angles P-C4'-P energy: -18.155
tors. eta vs tors. theta energy: -21.851
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -303.111316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.111316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.066010 (E_RNA)
where:
Base-Base interactions energy: -207.460
where: short stacking energy: -85.136
Base-Backbone interact. energy: -0.553
local terms energy: -105.053481
where:
bonds (distance) C4'-P energy: -23.449
bonds (distance) P-C4' energy: -20.812
flat angles C4'-P-C4' energy: -25.664
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -17.181
Dist. restrs. and SS energy: 9.955 (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: 7
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -272.919593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.919593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.908000 (E_RNA)
where:
Base-Base interactions energy: -183.635
where: short stacking energy: -79.277
Base-Backbone interact. energy: 0.491
local terms energy: -93.763781
where:
bonds (distance) C4'-P energy: -18.909
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -25.447
flat angles P-C4'-P energy: -13.121
tors. eta vs tors. theta energy: -9.381
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: 8, replica: 6
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -273.961117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.961117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.662175 (E_RNA)
where:
Base-Base interactions energy: -176.241
where: short stacking energy: -66.821
Base-Backbone interact. energy: -0.784
local terms energy: -99.637392
where:
bonds (distance) C4'-P energy: -25.223
bonds (distance) P-C4' energy: -21.704
flat angles C4'-P-C4' energy: -26.725
flat angles P-C4'-P energy: -13.497
tors. eta vs tors. theta energy: -12.488
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: 1, replica: 3
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -457.406818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.406818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.193931 (E_RNA)
where:
Base-Base interactions energy: -318.225
where: short stacking energy: -126.428
Base-Backbone interact. energy: -2.393
local terms energy: -140.575605
where:
bonds (distance) C4'-P energy: -27.037
bonds (distance) P-C4' energy: -27.232
flat angles C4'-P-C4' energy: -28.677
flat angles P-C4'-P energy: -26.391
tors. eta vs tors. theta energy: -31.239
Dist. restrs. and SS energy: 3.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -434.728673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.728673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.884394 (E_RNA)
where:
Base-Base interactions energy: -317.930
where: short stacking energy: -134.679
Base-Backbone interact. energy: -0.867
local terms energy: -117.086830
where:
bonds (distance) C4'-P energy: -19.598
bonds (distance) P-C4' energy: -19.255
flat angles C4'-P-C4' energy: -24.982
flat angles P-C4'-P energy: -17.157
tors. eta vs tors. theta energy: -36.094
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: 3, replica: 4
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -423.240847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.240847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.535597 (E_RNA)
where:
Base-Base interactions energy: -291.389
where: short stacking energy: -121.602
Base-Backbone interact. energy: -0.138
local terms energy: -134.007982
where:
bonds (distance) C4'-P energy: -29.677
bonds (distance) P-C4' energy: -24.825
flat angles C4'-P-C4' energy: -24.190
flat angles P-C4'-P energy: -21.695
tors. eta vs tors. theta energy: -33.622
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -394.378374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.378374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.429833 (E_RNA)
where:
Base-Base interactions energy: -281.642
where: short stacking energy: -123.279
Base-Backbone interact. energy: -0.041
local terms energy: -116.747408
where:
bonds (distance) C4'-P energy: -16.282
bonds (distance) P-C4' energy: -21.496
flat angles C4'-P-C4' energy: -26.500
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -28.010
Dist. restrs. and SS energy: 4.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -334.329802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.329802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.998001 (E_RNA)
where:
Base-Base interactions energy: -227.357
where: short stacking energy: -101.513
Base-Backbone interact. energy: -0.809
local terms energy: -116.831960
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -31.126
flat angles C4'-P-C4' energy: -24.974
flat angles P-C4'-P energy: -13.124
tors. eta vs tors. theta energy: -21.484
Dist. restrs. and SS energy: 10.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -326.802358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.802358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.153780 (E_RNA)
where:
Base-Base interactions energy: -212.054
where: short stacking energy: -87.288
Base-Backbone interact. energy: -0.490
local terms energy: -115.609751
where:
bonds (distance) C4'-P energy: -24.521
bonds (distance) P-C4' energy: -28.885
flat angles C4'-P-C4' energy: -25.142
flat angles P-C4'-P energy: -18.921
tors. eta vs tors. theta energy: -18.140
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: 7, replica: 6
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -276.122444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.122444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.764843 (E_RNA)
where:
Base-Base interactions energy: -182.706
where: short stacking energy: -77.385
Base-Backbone interact. energy: 1.645
local terms energy: -98.704531
where:
bonds (distance) C4'-P energy: -19.653
bonds (distance) P-C4' energy: -30.746
flat angles C4'-P-C4' energy: -19.495
flat angles P-C4'-P energy: -15.849
tors. eta vs tors. theta energy: -12.962
Dist. restrs. and SS energy: 3.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -274.004959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.004959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.657790 (E_RNA)
where:
Base-Base interactions energy: -195.887
where: short stacking energy: -79.767
Base-Backbone interact. energy: -0.308
local terms energy: -78.462572
where:
bonds (distance) C4'-P energy: -20.363
bonds (distance) P-C4' energy: -17.537
flat angles C4'-P-C4' energy: -18.401
flat angles P-C4'-P energy: -10.552
tors. eta vs tors. theta energy: -11.610
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: 1, replica: 3
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -452.349675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.349675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.493583 (E_RNA)
where:
Base-Base interactions energy: -321.060
where: short stacking energy: -138.405
Base-Backbone interact. energy: -1.632
local terms energy: -135.801388
where:
bonds (distance) C4'-P energy: -21.405
bonds (distance) P-C4' energy: -26.232
flat angles C4'-P-C4' energy: -30.295
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -36.419
Dist. restrs. and SS energy: 6.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -429.540724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.540724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.360752 (E_RNA)
where:
Base-Base interactions energy: -295.326
where: short stacking energy: -117.899
Base-Backbone interact. energy: 0.763
local terms energy: -136.798377
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -28.668
flat angles C4'-P-C4' energy: -24.755
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -32.611
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -429.476149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.476149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.877057 (E_RNA)
where:
Base-Base interactions energy: -301.867
where: short stacking energy: -123.738
Base-Backbone interact. energy: -0.800
local terms energy: -128.209999
where:
bonds (distance) C4'-P energy: -28.273
bonds (distance) P-C4' energy: -25.936
flat angles C4'-P-C4' energy: -25.828
flat angles P-C4'-P energy: -12.501
tors. eta vs tors. theta energy: -35.672
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -394.585782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.585782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.389009 (E_RNA)
where:
Base-Base interactions energy: -279.204
where: short stacking energy: -124.073
Base-Backbone interact. energy: -0.122
local terms energy: -119.062729
where:
bonds (distance) C4'-P energy: -18.656
bonds (distance) P-C4' energy: -20.636
flat angles C4'-P-C4' energy: -27.064
flat angles P-C4'-P energy: -24.999
tors. eta vs tors. theta energy: -27.708
Dist. restrs. and SS energy: 3.803 (S_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: 293
Temperature: 1.157143
Total energy: -341.119408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.119408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.848700 (E_RNA)
where:
Base-Base interactions energy: -234.540
where: short stacking energy: -116.365
Base-Backbone interact. energy: -0.418
local terms energy: -116.891299
where:
bonds (distance) C4'-P energy: -23.720
bonds (distance) P-C4' energy: -27.510
flat angles C4'-P-C4' energy: -24.398
flat angles P-C4'-P energy: -12.957
tors. eta vs tors. theta energy: -28.307
Dist. restrs. and SS energy: 10.729 (S_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: -305.712452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.712452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.082971 (E_RNA)
where:
Base-Base interactions energy: -201.009
where: short stacking energy: -85.666
Base-Backbone interact. energy: -0.044
local terms energy: -108.030251
where:
bonds (distance) C4'-P energy: -16.503
bonds (distance) P-C4' energy: -24.707
flat angles C4'-P-C4' energy: -30.688
flat angles P-C4'-P energy: -17.286
tors. eta vs tors. theta energy: -18.846
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: 7, replica: 6
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -283.409917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.409917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.034659 (E_RNA)
where:
Base-Base interactions energy: -192.818
where: short stacking energy: -87.411
Base-Backbone interact. energy: -0.594
local terms energy: -93.622438
where:
bonds (distance) C4'-P energy: -21.718
bonds (distance) P-C4' energy: -18.395
flat angles C4'-P-C4' energy: -16.622
flat angles P-C4'-P energy: -19.953
tors. eta vs tors. theta energy: -16.935
Dist. restrs. and SS energy: 3.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -274.730992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.730992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.897498 (E_RNA)
where:
Base-Base interactions energy: -174.934
where: short stacking energy: -73.286
Base-Backbone interact. energy: -0.075
local terms energy: -103.280269
where:
bonds (distance) C4'-P energy: -30.872
bonds (distance) P-C4' energy: -26.889
flat angles C4'-P-C4' energy: -25.156
flat angles P-C4'-P energy: -8.595
tors. eta vs tors. theta energy: -11.768
Dist. restrs. and SS energy: 3.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -444.104384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.104384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.589497 (E_RNA)
where:
Base-Base interactions energy: -313.876
where: short stacking energy: -129.570
Base-Backbone interact. energy: -1.925
local terms energy: -132.787938
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -29.112
flat angles C4'-P-C4' energy: -29.673
flat angles P-C4'-P energy: -17.658
tors. eta vs tors. theta energy: -32.720
Dist. restrs. and SS energy: 4.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -435.522705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.522705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.491148 (E_RNA)
where:
Base-Base interactions energy: -297.640
where: short stacking energy: -125.976
Base-Backbone interact. energy: -0.240
local terms energy: -139.611666
where:
bonds (distance) C4'-P energy: -28.609
bonds (distance) P-C4' energy: -25.455
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -19.814
tors. eta vs tors. theta energy: -36.386
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -434.666263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.666263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.363437 (E_RNA)
where:
Base-Base interactions energy: -295.298
where: short stacking energy: -117.848
Base-Backbone interact. energy: -0.573
local terms energy: -140.590361
where:
bonds (distance) C4'-P energy: -30.973
bonds (distance) P-C4' energy: -29.969
flat angles C4'-P-C4' energy: -26.447
flat angles P-C4'-P energy: -19.014
tors. eta vs tors. theta energy: -34.187
Dist. restrs. and SS energy: 1.697 (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: 1
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -380.042223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.042223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.264701 (E_RNA)
where:
Base-Base interactions energy: -260.215
where: short stacking energy: -110.849
Base-Backbone interact. energy: -1.986
local terms energy: -123.064213
where:
bonds (distance) C4'-P energy: -29.919
bonds (distance) P-C4' energy: -24.831
flat angles C4'-P-C4' energy: -22.468
flat angles P-C4'-P energy: -20.547
tors. eta vs tors. theta energy: -25.299
Dist. restrs. and SS energy: 5.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -341.091073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.091073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.847884 (E_RNA)
where:
Base-Base interactions energy: -230.696
where: short stacking energy: -100.623
Base-Backbone interact. energy: -0.124
local terms energy: -122.027755
where:
bonds (distance) C4'-P energy: -24.157
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -29.610
flat angles P-C4'-P energy: -16.712
tors. eta vs tors. theta energy: -24.730
Dist. restrs. and SS energy: 11.757 (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: 8
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -300.094523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.094523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.769599 (E_RNA)
where:
Base-Base interactions energy: -189.397
where: short stacking energy: -80.736
Base-Backbone interact. energy: -1.145
local terms energy: -112.228003
where:
bonds (distance) C4'-P energy: -23.698
bonds (distance) P-C4' energy: -25.184
flat angles C4'-P-C4' energy: -31.464
flat angles P-C4'-P energy: -17.135
tors. eta vs tors. theta energy: -14.747
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: 7, replica: 7
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -271.733134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.733134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.414733 (E_RNA)
where:
Base-Base interactions energy: -175.105
where: short stacking energy: -82.331
Base-Backbone interact. energy: -0.214
local terms energy: -99.096208
where:
bonds (distance) C4'-P energy: -21.149
bonds (distance) P-C4' energy: -25.146
flat angles C4'-P-C4' energy: -26.629
flat angles P-C4'-P energy: -11.183
tors. eta vs tors. theta energy: -14.988
Dist. restrs. and SS energy: 2.682 (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: 6
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -270.517650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.517650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.056846 (E_RNA)
where:
Base-Base interactions energy: -187.008
where: short stacking energy: -71.455
Base-Backbone interact. energy: 2.432
local terms energy: -87.481444
where:
bonds (distance) C4'-P energy: -23.130
bonds (distance) P-C4' energy: -24.351
flat angles C4'-P-C4' energy: -16.219
flat angles P-C4'-P energy: -19.470
tors. eta vs tors. theta energy: -4.311
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: 1, replica: 3
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -447.988270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.988270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.075978 (E_RNA)
where:
Base-Base interactions energy: -319.752
where: short stacking energy: -136.810
Base-Backbone interact. energy: -0.342
local terms energy: -131.982669
where:
bonds (distance) C4'-P energy: -23.478
bonds (distance) P-C4' energy: -26.274
flat angles C4'-P-C4' energy: -24.803
flat angles P-C4'-P energy: -21.685
tors. eta vs tors. theta energy: -35.743
Dist. restrs. and SS energy: 4.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -433.212547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.212547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.448038 (E_RNA)
where:
Base-Base interactions energy: -291.963
where: short stacking energy: -126.569
Base-Backbone interact. energy: -0.330
local terms energy: -142.154959
where:
bonds (distance) C4'-P energy: -25.870
bonds (distance) P-C4' energy: -31.582
flat angles C4'-P-C4' energy: -26.929
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -36.071
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -426.338535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.338535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.100966 (E_RNA)
where:
Base-Base interactions energy: -300.832
where: short stacking energy: -130.943
Base-Backbone interact. energy: -0.475
local terms energy: -128.030478
where:
bonds (distance) C4'-P energy: -17.970
bonds (distance) P-C4' energy: -26.194
flat angles C4'-P-C4' energy: -28.474
flat angles P-C4'-P energy: -17.499
tors. eta vs tors. theta energy: -37.894
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -387.921309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.921309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.887234 (E_RNA)
where:
Base-Base interactions energy: -270.423
where: short stacking energy: -106.927
Base-Backbone interact. energy: -0.198
local terms energy: -120.266234
where:
bonds (distance) C4'-P energy: -18.863
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -22.050
flat angles P-C4'-P energy: -24.608
tors. eta vs tors. theta energy: -25.530
Dist. restrs. and SS energy: 2.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -340.767076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.767076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.489480 (E_RNA)
where:
Base-Base interactions energy: -227.741
where: short stacking energy: -105.152
Base-Backbone interact. energy: -0.412
local terms energy: -117.336761
where:
bonds (distance) C4'-P energy: -19.745
bonds (distance) P-C4' energy: -17.343
flat angles C4'-P-C4' energy: -27.490
flat angles P-C4'-P energy: -20.713
tors. eta vs tors. theta energy: -32.045
Dist. restrs. and SS energy: 4.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -308.941710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.941710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.100938 (E_RNA)
where:
Base-Base interactions energy: -207.092
where: short stacking energy: -97.681
Base-Backbone interact. energy: -0.929
local terms energy: -104.079907
where:
bonds (distance) C4'-P energy: -23.429
bonds (distance) P-C4' energy: -23.944
flat angles C4'-P-C4' energy: -23.328
flat angles P-C4'-P energy: -14.913
tors. eta vs tors. theta energy: -18.467
Dist. restrs. and SS energy: 3.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -287.342824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.342824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.024732 (E_RNA)
where:
Base-Base interactions energy: -196.472
where: short stacking energy: -88.378
Base-Backbone interact. energy: 1.369
local terms energy: -97.922121
where:
bonds (distance) C4'-P energy: -18.955
bonds (distance) P-C4' energy: -29.992
flat angles C4'-P-C4' energy: -23.776
flat angles P-C4'-P energy: -14.053
tors. eta vs tors. theta energy: -11.147
Dist. restrs. and SS energy: 5.682 (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: 6
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -257.412887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.412887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.915272 (E_RNA)
where:
Base-Base interactions energy: -172.957
where: short stacking energy: -59.959
Base-Backbone interact. energy: -0.824
local terms energy: -94.133856
where:
bonds (distance) C4'-P energy: -26.684
bonds (distance) P-C4' energy: -20.465
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -11.160
tors. eta vs tors. theta energy: -4.983
Dist. restrs. and SS energy: 10.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -455.460521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.460521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.798830 (E_RNA)
where:
Base-Base interactions energy: -315.391
where: short stacking energy: -134.369
Base-Backbone interact. energy: -1.799
local terms energy: -142.608650
where:
bonds (distance) C4'-P energy: -29.537
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -29.358
flat angles P-C4'-P energy: -18.743
tors. eta vs tors. theta energy: -36.343
Dist. restrs. and SS energy: 4.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -438.578930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.578930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.182769 (E_RNA)
where:
Base-Base interactions energy: -310.913
where: short stacking energy: -137.110
Base-Backbone interact. energy: -0.898
local terms energy: -128.476161
where:
bonds (distance) C4'-P energy: -25.231
bonds (distance) P-C4' energy: -20.233
flat angles C4'-P-C4' energy: -26.421
flat angles P-C4'-P energy: -19.682
tors. eta vs tors. theta energy: -36.908
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -429.747139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.747139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.297343 (E_RNA)
where:
Base-Base interactions energy: -304.066
where: short stacking energy: -128.752
Base-Backbone interact. energy: -0.881
local terms energy: -128.698838
where:
bonds (distance) C4'-P energy: -18.934
bonds (distance) P-C4' energy: -26.685
flat angles C4'-P-C4' energy: -28.460
flat angles P-C4'-P energy: -21.473
tors. eta vs tors. theta energy: -33.147
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -416.800076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.800076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.383048 (E_RNA)
where:
Base-Base interactions energy: -285.803
where: short stacking energy: -116.447
Base-Backbone interact. energy: -0.632
local terms energy: -132.947850
where:
bonds (distance) C4'-P energy: -21.768
bonds (distance) P-C4' energy: -29.143
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -18.657
tors. eta vs tors. theta energy: -33.720
Dist. restrs. and SS energy: 2.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -345.172736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.172736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.332044 (E_RNA)
where:
Base-Base interactions energy: -231.795
where: short stacking energy: -104.961
Base-Backbone interact. energy: -0.179
local terms energy: -117.357649
where:
bonds (distance) C4'-P energy: -16.671
bonds (distance) P-C4' energy: -26.040
flat angles C4'-P-C4' energy: -24.897
flat angles P-C4'-P energy: -21.302
tors. eta vs tors. theta energy: -28.448
Dist. restrs. and SS energy: 4.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -288.122093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.122093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.962957 (E_RNA)
where:
Base-Base interactions energy: -196.505
where: short stacking energy: -86.394
Base-Backbone interact. energy: 1.574
local terms energy: -95.746340
where:
bonds (distance) C4'-P energy: -20.263
bonds (distance) P-C4' energy: -21.364
flat angles C4'-P-C4' energy: -22.586
flat angles P-C4'-P energy: -13.980
tors. eta vs tors. theta energy: -17.553
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -294.657057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.657057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.432541 (E_RNA)
where:
Base-Base interactions energy: -194.502
where: short stacking energy: -88.484
Base-Backbone interact. energy: -1.342
local terms energy: -100.589094
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -22.711
flat angles C4'-P-C4' energy: -22.152
flat angles P-C4'-P energy: -9.987
tors. eta vs tors. theta energy: -22.009
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: 8, replica: 6
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -262.247549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.247549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.008602 (E_RNA)
where:
Base-Base interactions energy: -176.790
where: short stacking energy: -67.404
Base-Backbone interact. energy: -0.863
local terms energy: -85.355584
where:
bonds (distance) C4'-P energy: -19.100
bonds (distance) P-C4' energy: -27.656
flat angles C4'-P-C4' energy: -19.703
flat angles P-C4'-P energy: -5.860
tors. eta vs tors. theta energy: -13.037
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -444.142252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.142252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.692639 (E_RNA)
where:
Base-Base interactions energy: -310.358
where: short stacking energy: -122.809
Base-Backbone interact. energy: -1.496
local terms energy: -135.839337
where:
bonds (distance) C4'-P energy: -26.230
bonds (distance) P-C4' energy: -28.086
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -19.907
tors. eta vs tors. theta energy: -34.004
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: 2, replica: 2
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -458.920358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.920358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.675099 (E_RNA)
where:
Base-Base interactions energy: -312.944
where: short stacking energy: -130.454
Base-Backbone interact. energy: -0.186
local terms energy: -147.545161
where:
bonds (distance) C4'-P energy: -30.091
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -28.887
flat angles P-C4'-P energy: -21.668
tors. eta vs tors. theta energy: -39.125
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -433.633539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.633539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.198901 (E_RNA)
where:
Base-Base interactions energy: -294.606
where: short stacking energy: -132.725
Base-Backbone interact. energy: -0.488
local terms energy: -140.104299
where:
bonds (distance) C4'-P energy: -24.269
bonds (distance) P-C4' energy: -26.246
flat angles C4'-P-C4' energy: -27.987
flat angles P-C4'-P energy: -23.890
tors. eta vs tors. theta energy: -37.713
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: 4, replica: 1
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -406.227061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.227061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.651264 (E_RNA)
where:
Base-Base interactions energy: -277.616
where: short stacking energy: -115.565
Base-Backbone interact. energy: -0.676
local terms energy: -130.359199
where:
bonds (distance) C4'-P energy: -20.380
bonds (distance) P-C4' energy: -31.598
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -16.044
tors. eta vs tors. theta energy: -32.155
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: 5, replica: 5
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -328.233431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.233431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.552229 (E_RNA)
where:
Base-Base interactions energy: -210.889
where: short stacking energy: -85.345
Base-Backbone interact. energy: 2.454
local terms energy: -122.117845
where:
bonds (distance) C4'-P energy: -27.538
bonds (distance) P-C4' energy: -24.297
flat angles C4'-P-C4' energy: -30.536
flat angles P-C4'-P energy: -14.976
tors. eta vs tors. theta energy: -24.771
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: 6, replica: 7
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -299.549478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.549478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.699078 (E_RNA)
where:
Base-Base interactions energy: -198.697
where: short stacking energy: -87.537
Base-Backbone interact. energy: 0.385
local terms energy: -102.387854
where:
bonds (distance) C4'-P energy: -22.842
bonds (distance) P-C4' energy: -26.445
flat angles C4'-P-C4' energy: -26.334
flat angles P-C4'-P energy: -14.364
tors. eta vs tors. theta energy: -12.403
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -284.054498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.054498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.601802 (E_RNA)
where:
Base-Base interactions energy: -195.606
where: short stacking energy: -84.087
Base-Backbone interact. energy: 3.131
local terms energy: -92.126856
where:
bonds (distance) C4'-P energy: -24.234
bonds (distance) P-C4' energy: -19.062
flat angles C4'-P-C4' energy: -24.283
flat angles P-C4'-P energy: -9.321
tors. eta vs tors. theta energy: -15.228
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: 6
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -253.686421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.686421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.660877 (E_RNA)
where:
Base-Base interactions energy: -162.784
where: short stacking energy: -65.370
Base-Backbone interact. energy: -0.182
local terms energy: -91.694733
where:
bonds (distance) C4'-P energy: -22.126
bonds (distance) P-C4' energy: -25.328
flat angles C4'-P-C4' energy: -25.809
flat angles P-C4'-P energy: -16.379
tors. eta vs tors. theta energy: -2.052
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -454.358347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.358347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.254764 (E_RNA)
where:
Base-Base interactions energy: -316.518
where: short stacking energy: -133.749
Base-Backbone interact. energy: -0.716
local terms energy: -138.529886
where:
bonds (distance) C4'-P energy: -23.102
bonds (distance) P-C4' energy: -32.214
flat angles C4'-P-C4' energy: -30.150
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -35.152
Dist. restrs. and SS energy: 0.896 (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: 3
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -439.612104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.612104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.675544 (E_RNA)
where:
Base-Base interactions energy: -308.187
where: short stacking energy: -128.911
Base-Backbone interact. energy: -0.105
local terms energy: -134.383908
where:
bonds (distance) C4'-P energy: -22.959
bonds (distance) P-C4' energy: -26.122
flat angles C4'-P-C4' energy: -31.028
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -33.279
Dist. restrs. and SS energy: 3.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -430.092059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.092059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.510316 (E_RNA)
where:
Base-Base interactions energy: -291.998
where: short stacking energy: -132.697
Base-Backbone interact. energy: -0.642
local terms energy: -139.651512
where:
bonds (distance) C4'-P energy: -23.891
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -30.752
flat angles P-C4'-P energy: -18.931
tors. eta vs tors. theta energy: -37.166
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -412.449596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.449596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.557023 (E_RNA)
where:
Base-Base interactions energy: -273.507
where: short stacking energy: -120.174
Base-Backbone interact. energy: -0.449
local terms energy: -141.600909
where:
bonds (distance) C4'-P energy: -29.320
bonds (distance) P-C4' energy: -24.464
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -37.403
Dist. restrs. and SS energy: 3.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -313.859322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.859322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.367458 (E_RNA)
where:
Base-Base interactions energy: -208.674
where: short stacking energy: -98.737
Base-Backbone interact. energy: 1.921
local terms energy: -108.614398
where:
bonds (distance) C4'-P energy: -27.330
bonds (distance) P-C4' energy: -27.162
flat angles C4'-P-C4' energy: -18.351
flat angles P-C4'-P energy: -13.069
tors. eta vs tors. theta energy: -22.702
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: 6, replica: 5
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -340.409264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.409264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.134037 (E_RNA)
where:
Base-Base interactions energy: -234.056
where: short stacking energy: -116.400
Base-Backbone interact. energy: -0.448
local terms energy: -106.630441
where:
bonds (distance) C4'-P energy: -15.363
bonds (distance) P-C4' energy: -20.136
flat angles C4'-P-C4' energy: -26.190
flat angles P-C4'-P energy: -11.226
tors. eta vs tors. theta energy: -33.715
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -286.505768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.505768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.046138 (E_RNA)
where:
Base-Base interactions energy: -191.828
where: short stacking energy: -73.969
Base-Backbone interact. energy: -0.326
local terms energy: -100.892223
where:
bonds (distance) C4'-P energy: -32.368
bonds (distance) P-C4' energy: -19.465
flat angles C4'-P-C4' energy: -21.931
flat angles P-C4'-P energy: -16.786
tors. eta vs tors. theta energy: -10.342
Dist. restrs. and SS energy: 6.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -273.871894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.871894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.592474 (E_RNA)
where:
Base-Base interactions energy: -176.751
where: short stacking energy: -78.285
Base-Backbone interact. energy: -0.490
local terms energy: -98.351111
where:
bonds (distance) C4'-P energy: -27.210
bonds (distance) P-C4' energy: -24.204
flat angles C4'-P-C4' energy: -18.371
flat angles P-C4'-P energy: -11.789
tors. eta vs tors. theta energy: -16.776
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -458.836157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.836157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.939222 (E_RNA)
where:
Base-Base interactions energy: -313.369
where: short stacking energy: -128.823
Base-Backbone interact. energy: -0.760
local terms energy: -145.810010
where:
bonds (distance) C4'-P energy: -29.630
bonds (distance) P-C4' energy: -32.540
flat angles C4'-P-C4' energy: -30.754
flat angles P-C4'-P energy: -19.780
tors. eta vs tors. theta energy: -33.106
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -439.972768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.972768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.555481 (E_RNA)
where:
Base-Base interactions energy: -304.095
where: short stacking energy: -129.532
Base-Backbone interact. energy: -0.762
local terms energy: -136.698794
where:
bonds (distance) C4'-P energy: -20.290
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -29.046
flat angles P-C4'-P energy: -25.801
tors. eta vs tors. theta energy: -33.208
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: 3
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -419.376693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.376693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.824467 (E_RNA)
where:
Base-Base interactions energy: -289.274
where: short stacking energy: -110.876
Base-Backbone interact. energy: -0.363
local terms energy: -133.187525
where:
bonds (distance) C4'-P energy: -23.848
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -31.145
flat angles P-C4'-P energy: -19.311
tors. eta vs tors. theta energy: -31.341
Dist. restrs. and SS energy: 3.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -412.229667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.229667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.453058 (E_RNA)
where:
Base-Base interactions energy: -287.206
where: short stacking energy: -112.240
Base-Backbone interact. energy: -1.687
local terms energy: -125.560167
where:
bonds (distance) C4'-P energy: -26.479
bonds (distance) P-C4' energy: -22.476
flat angles C4'-P-C4' energy: -28.395
flat angles P-C4'-P energy: -15.271
tors. eta vs tors. theta energy: -32.939
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -311.053700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.053700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.344333 (E_RNA)
where:
Base-Base interactions energy: -209.493
where: short stacking energy: -103.652
Base-Backbone interact. energy: 0.895
local terms energy: -102.746477
where:
bonds (distance) C4'-P energy: -17.359
bonds (distance) P-C4' energy: -26.291
flat angles C4'-P-C4' energy: -20.734
flat angles P-C4'-P energy: -16.293
tors. eta vs tors. theta energy: -22.070
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -290.170257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.170257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.459953 (E_RNA)
where:
Base-Base interactions energy: -200.456
where: short stacking energy: -84.385
Base-Backbone interact. energy: -0.783
local terms energy: -91.221000
where:
bonds (distance) C4'-P energy: -22.926
bonds (distance) P-C4' energy: -23.374
flat angles C4'-P-C4' energy: -18.122
flat angles P-C4'-P energy: -18.163
tors. eta vs tors. theta energy: -8.635
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -297.863687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.863687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.731061 (E_RNA)
where:
Base-Base interactions energy: -205.283
where: short stacking energy: -89.281
Base-Backbone interact. energy: -0.167
local terms energy: -96.281141
where:
bonds (distance) C4'-P energy: -22.466
bonds (distance) P-C4' energy: -21.276
flat angles C4'-P-C4' energy: -17.633
flat angles P-C4'-P energy: -12.517
tors. eta vs tors. theta energy: -22.390
Dist. restrs. and SS energy: 3.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -284.706584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.706584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.776041 (E_RNA)
where:
Base-Base interactions energy: -190.296
where: short stacking energy: -81.438
Base-Backbone interact. energy: 0.825
local terms energy: -97.305321
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -20.464
flat angles C4'-P-C4' energy: -20.625
flat angles P-C4'-P energy: -8.422
tors. eta vs tors. theta energy: -22.777
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -456.948152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.948152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.957254 (E_RNA)
where:
Base-Base interactions energy: -318.402
where: short stacking energy: -137.724
Base-Backbone interact. energy: -0.260
local terms energy: -140.639895
where:
bonds (distance) C4'-P energy: -26.219
bonds (distance) P-C4' energy: -30.899
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -18.262
tors. eta vs tors. theta energy: -35.631
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -445.696443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.696443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.243533 (E_RNA)
where:
Base-Base interactions energy: -308.807
where: short stacking energy: -127.655
Base-Backbone interact. energy: -0.530
local terms energy: -139.525146
where:
bonds (distance) C4'-P energy: -27.047
bonds (distance) P-C4' energy: -26.804
flat angles C4'-P-C4' energy: -30.100
flat angles P-C4'-P energy: -19.291
tors. eta vs tors. theta energy: -36.282
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -412.897010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.897010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.580509 (E_RNA)
where:
Base-Base interactions energy: -284.320
where: short stacking energy: -120.685
Base-Backbone interact. energy: -0.129
local terms energy: -134.130912
where:
bonds (distance) C4'-P energy: -29.359
bonds (distance) P-C4' energy: -31.477
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -13.714
tors. eta vs tors. theta energy: -29.175
Dist. restrs. and SS energy: 5.683 (S_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: 300
Temperature: 1.092857
Total energy: -413.407245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.407245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.313201 (E_RNA)
where:
Base-Base interactions energy: -283.148
where: short stacking energy: -115.924
Base-Backbone interact. energy: 0.472
local terms energy: -133.637539
where:
bonds (distance) C4'-P energy: -25.553
bonds (distance) P-C4' energy: -33.870
flat angles C4'-P-C4' energy: -27.933
flat angles P-C4'-P energy: -15.952
tors. eta vs tors. theta energy: -30.329
Dist. restrs. and SS energy: 2.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -328.730271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.730271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.018852 (E_RNA)
where:
Base-Base interactions energy: -203.574
where: short stacking energy: -101.810
Base-Backbone interact. energy: -1.677
local terms energy: -124.767371
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -20.071
tors. eta vs tors. theta energy: -23.597
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: 6, replica: 8
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -275.454367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.454367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.491755 (E_RNA)
where:
Base-Base interactions energy: -183.584
where: short stacking energy: -69.060
Base-Backbone interact. energy: -0.393
local terms energy: -92.514968
where:
bonds (distance) C4'-P energy: -26.158
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -16.253
flat angles P-C4'-P energy: -11.974
tors. eta vs tors. theta energy: -8.923
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -297.930063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.930063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.793058 (E_RNA)
where:
Base-Base interactions energy: -199.236
where: short stacking energy: -91.886
Base-Backbone interact. energy: -0.441
local terms energy: -100.116144
where:
bonds (distance) C4'-P energy: -20.501
bonds (distance) P-C4' energy: -25.992
flat angles C4'-P-C4' energy: -16.933
flat angles P-C4'-P energy: -16.030
tors. eta vs tors. theta energy: -20.661
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -306.591673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.591673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.743189 (E_RNA)
where:
Base-Base interactions energy: -204.154
where: short stacking energy: -92.439
Base-Backbone interact. energy: -0.133
local terms energy: -106.455465
where:
bonds (distance) C4'-P energy: -22.250
bonds (distance) P-C4' energy: -24.467
flat angles C4'-P-C4' energy: -24.168
flat angles P-C4'-P energy: -11.065
tors. eta vs tors. theta energy: -24.504
Dist. restrs. and SS energy: 4.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -448.664920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.664920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.292292 (E_RNA)
where:
Base-Base interactions energy: -309.689
where: short stacking energy: -130.666
Base-Backbone interact. energy: -2.049
local terms energy: -138.554553
where:
bonds (distance) C4'-P energy: -28.045
bonds (distance) P-C4' energy: -27.520
flat angles C4'-P-C4' energy: -34.378
flat angles P-C4'-P energy: -18.169
tors. eta vs tors. theta energy: -30.443
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: 2, replica: 3
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -423.711755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.711755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.895741 (E_RNA)
where:
Base-Base interactions energy: -287.106
where: short stacking energy: -124.449
Base-Backbone interact. energy: -1.849
local terms energy: -141.940386
where:
bonds (distance) C4'-P energy: -28.938
bonds (distance) P-C4' energy: -31.507
flat angles C4'-P-C4' energy: -29.562
flat angles P-C4'-P energy: -20.909
tors. eta vs tors. theta energy: -31.025
Dist. restrs. and SS energy: 7.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -431.380167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.380167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.820885 (E_RNA)
where:
Base-Base interactions energy: -290.626
where: short stacking energy: -120.735
Base-Backbone interact. energy: -0.122
local terms energy: -142.141140
where:
bonds (distance) C4'-P energy: -28.894
bonds (distance) P-C4' energy: -33.175
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -17.988
tors. eta vs tors. theta energy: -33.716
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -386.463239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.463239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.179702 (E_RNA)
where:
Base-Base interactions energy: -274.764
where: short stacking energy: -112.449
Base-Backbone interact. energy: -0.182
local terms energy: -114.233361
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -27.293
flat angles C4'-P-C4' energy: -23.201
flat angles P-C4'-P energy: -8.898
tors. eta vs tors. theta energy: -28.065
Dist. restrs. and SS energy: 2.716 (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: 7
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -321.093353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.093353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.712782 (E_RNA)
where:
Base-Base interactions energy: -209.688
where: short stacking energy: -107.765
Base-Backbone interact. energy: -0.106
local terms energy: -112.919288
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -23.011
flat angles C4'-P-C4' energy: -23.239
flat angles P-C4'-P energy: -12.129
tors. eta vs tors. theta energy: -27.871
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -300.879735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.879735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.865827 (E_RNA)
where:
Base-Base interactions energy: -203.188
where: short stacking energy: -74.286
Base-Backbone interact. energy: -2.096
local terms energy: -96.581696
where:
bonds (distance) C4'-P energy: -17.004
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -27.809
flat angles P-C4'-P energy: -12.398
tors. eta vs tors. theta energy: -17.832
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -282.892887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.892887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.596376 (E_RNA)
where:
Base-Base interactions energy: -188.018
where: short stacking energy: -74.936
Base-Backbone interact. energy: -0.728
local terms energy: -96.850003
where:
bonds (distance) C4'-P energy: -21.291
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -22.178
flat angles P-C4'-P energy: -15.231
tors. eta vs tors. theta energy: -10.843
Dist. restrs. and SS energy: 2.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -299.910104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.910104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.546479 (E_RNA)
where:
Base-Base interactions energy: -198.128
where: short stacking energy: -89.716
Base-Backbone interact. energy: 1.964
local terms energy: -106.383428
where:
bonds (distance) C4'-P energy: -26.557
bonds (distance) P-C4' energy: -26.543
flat angles C4'-P-C4' energy: -24.915
flat angles P-C4'-P energy: -7.943
tors. eta vs tors. theta energy: -20.425
Dist. restrs. and SS energy: 2.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -447.274702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.274702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.867244 (E_RNA)
where:
Base-Base interactions energy: -324.398
where: short stacking energy: -135.284
Base-Backbone interact. energy: -0.324
local terms energy: -124.326611
where:
bonds (distance) C4'-P energy: -24.577
bonds (distance) P-C4' energy: -22.697
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -15.700
tors. eta vs tors. theta energy: -30.973
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -432.878831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.878831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.567863 (E_RNA)
where:
Base-Base interactions energy: -296.705
where: short stacking energy: -123.064
Base-Backbone interact. energy: 0.471
local terms energy: -138.333891
where:
bonds (distance) C4'-P energy: -29.833
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -26.525
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -32.213
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: 3, replica: 2
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -431.881341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.881341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.403991 (E_RNA)
where:
Base-Base interactions energy: -303.237
where: short stacking energy: -120.943
Base-Backbone interact. energy: -0.235
local terms energy: -129.931537
where:
bonds (distance) C4'-P energy: -23.582
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -23.346
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -34.192
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -410.227296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.227296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.137304 (E_RNA)
where:
Base-Base interactions energy: -274.025
where: short stacking energy: -116.784
Base-Backbone interact. energy: -1.741
local terms energy: -136.370914
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -24.263
flat angles C4'-P-C4' energy: -28.843
flat angles P-C4'-P energy: -21.704
tors. eta vs tors. theta energy: -32.730
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -335.021740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.021740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.645384 (E_RNA)
where:
Base-Base interactions energy: -210.677
where: short stacking energy: -111.177
Base-Backbone interact. energy: -0.948
local terms energy: -126.019998
where:
bonds (distance) C4'-P energy: -25.422
bonds (distance) P-C4' energy: -29.942
flat angles C4'-P-C4' energy: -29.948
flat angles P-C4'-P energy: -17.742
tors. eta vs tors. theta energy: -22.966
Dist. restrs. and SS energy: 2.624 (S_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: -290.504214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.504214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.571927 (E_RNA)
where:
Base-Base interactions energy: -183.702
where: short stacking energy: -81.886
Base-Backbone interact. energy: -3.439
local terms energy: -104.431374
where:
bonds (distance) C4'-P energy: -23.308
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -24.548
flat angles P-C4'-P energy: -14.351
tors. eta vs tors. theta energy: -15.264
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -308.156036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.156036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.263558 (E_RNA)
where:
Base-Base interactions energy: -199.444
where: short stacking energy: -82.407
Base-Backbone interact. energy: 0.272
local terms energy: -111.091188
where:
bonds (distance) C4'-P energy: -20.166
bonds (distance) P-C4' energy: -31.671
flat angles C4'-P-C4' energy: -20.847
flat angles P-C4'-P energy: -16.225
tors. eta vs tors. theta energy: -22.183
Dist. restrs. and SS energy: 2.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -285.133694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.133694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.534198 (E_RNA)
where:
Base-Base interactions energy: -181.968
where: short stacking energy: -73.275
Base-Backbone interact. energy: -0.824
local terms energy: -102.742486
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -20.970
flat angles C4'-P-C4' energy: -22.833
flat angles P-C4'-P energy: -18.861
tors. eta vs tors. theta energy: -11.769
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -456.908677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.908677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.415916 (E_RNA)
where:
Base-Base interactions energy: -320.080
where: short stacking energy: -134.031
Base-Backbone interact. energy: -0.491
local terms energy: -139.731726
where:
bonds (distance) C4'-P energy: -23.569
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -30.809
flat angles P-C4'-P energy: -18.316
tors. eta vs tors. theta energy: -37.605
Dist. restrs. and SS energy: 2.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -438.509136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.509136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.607838 (E_RNA)
where:
Base-Base interactions energy: -314.102
where: short stacking energy: -127.646
Base-Backbone interact. energy: -2.008
local terms energy: -123.497409
where:
bonds (distance) C4'-P energy: -18.552
bonds (distance) P-C4' energy: -24.079
flat angles C4'-P-C4' energy: -25.073
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -34.165
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -423.633999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.633999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.622234 (E_RNA)
where:
Base-Base interactions energy: -290.389
where: short stacking energy: -124.166
Base-Backbone interact. energy: -0.168
local terms energy: -135.065052
where:
bonds (distance) C4'-P energy: -22.755
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -19.307
tors. eta vs tors. theta energy: -35.816
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: 4, replica: 1
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -403.910102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.910102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.161273 (E_RNA)
where:
Base-Base interactions energy: -284.606
where: short stacking energy: -117.983
Base-Backbone interact. energy: -0.936
local terms energy: -122.619124
where:
bonds (distance) C4'-P energy: -21.060
bonds (distance) P-C4' energy: -24.341
flat angles C4'-P-C4' energy: -29.861
flat angles P-C4'-P energy: -16.768
tors. eta vs tors. theta energy: -30.589
Dist. restrs. and SS energy: 4.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -330.053464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.053464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.617797 (E_RNA)
where:
Base-Base interactions energy: -224.843
where: short stacking energy: -103.023
Base-Backbone interact. energy: 0.496
local terms energy: -109.271345
where:
bonds (distance) C4'-P energy: -22.400
bonds (distance) P-C4' energy: -31.842
flat angles C4'-P-C4' energy: -27.048
flat angles P-C4'-P energy: -11.349
tors. eta vs tors. theta energy: -16.633
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: 6, replica: 6
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -295.687041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.687041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.310586 (E_RNA)
where:
Base-Base interactions energy: -194.720
where: short stacking energy: -83.222
Base-Backbone interact. energy: -2.902
local terms energy: -98.688154
where:
bonds (distance) C4'-P energy: -21.484
bonds (distance) P-C4' energy: -26.418
flat angles C4'-P-C4' energy: -22.213
flat angles P-C4'-P energy: -13.899
tors. eta vs tors. theta energy: -14.675
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -322.064971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.064971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.418125 (E_RNA)
where:
Base-Base interactions energy: -221.148
where: short stacking energy: -94.253
Base-Backbone interact. energy: -1.062
local terms energy: -102.208066
where:
bonds (distance) C4'-P energy: -20.019
bonds (distance) P-C4' energy: -21.738
flat angles C4'-P-C4' energy: -23.268
flat angles P-C4'-P energy: -15.712
tors. eta vs tors. theta energy: -21.471
Dist. restrs. and SS energy: 2.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -275.073302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.073302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.926700 (E_RNA)
where:
Base-Base interactions energy: -176.411
where: short stacking energy: -72.524
Base-Backbone interact. energy: -0.248
local terms energy: -103.266963
where:
bonds (distance) C4'-P energy: -21.935
bonds (distance) P-C4' energy: -28.030
flat angles C4'-P-C4' energy: -16.746
flat angles P-C4'-P energy: -18.581
tors. eta vs tors. theta energy: -17.975
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: 1, replica: 4
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -457.927071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.927071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.298983 (E_RNA)
where:
Base-Base interactions energy: -318.146
where: short stacking energy: -133.645
Base-Backbone interact. energy: -0.779
local terms energy: -141.373071
where:
bonds (distance) C4'-P energy: -25.587
bonds (distance) P-C4' energy: -28.394
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -19.060
tors. eta vs tors. theta energy: -36.807
Dist. restrs. and SS energy: 2.372 (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: 2
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -458.084725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.084725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.998256 (E_RNA)
where:
Base-Base interactions energy: -310.776
where: short stacking energy: -135.083
Base-Backbone interact. energy: -1.484
local terms energy: -146.737394
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -29.073
flat angles C4'-P-C4' energy: -31.185
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -37.679
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -400.803501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.803501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.870715 (E_RNA)
where:
Base-Base interactions energy: -273.718
where: short stacking energy: -108.895
Base-Backbone interact. energy: -0.729
local terms energy: -130.423676
where:
bonds (distance) C4'-P energy: -26.434
bonds (distance) P-C4' energy: -30.579
flat angles C4'-P-C4' energy: -26.238
flat angles P-C4'-P energy: -18.313
tors. eta vs tors. theta energy: -28.859
Dist. restrs. and SS energy: 4.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -417.729606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.729606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.473186 (E_RNA)
where:
Base-Base interactions energy: -282.898
where: short stacking energy: -115.017
Base-Backbone interact. energy: 0.692
local terms energy: -137.267084
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -26.263
flat angles C4'-P-C4' energy: -28.766
flat angles P-C4'-P energy: -19.226
tors. eta vs tors. theta energy: -32.886
Dist. restrs. and SS energy: 1.744 (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: 7
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -332.256677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.256677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.655498 (E_RNA)
where:
Base-Base interactions energy: -220.995
where: short stacking energy: -100.187
Base-Backbone interact. energy: -0.732
local terms energy: -112.928993
where:
bonds (distance) C4'-P energy: -27.760
bonds (distance) P-C4' energy: -19.036
flat angles C4'-P-C4' energy: -28.972
flat angles P-C4'-P energy: -18.158
tors. eta vs tors. theta energy: -19.004
Dist. restrs. and SS energy: 2.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -302.255742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.255742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.794061 (E_RNA)
where:
Base-Base interactions energy: -198.524
where: short stacking energy: -86.548
Base-Backbone interact. energy: -1.394
local terms energy: -104.875538
where:
bonds (distance) C4'-P energy: -20.391
bonds (distance) P-C4' energy: -28.608
flat angles C4'-P-C4' energy: -22.318
flat angles P-C4'-P energy: -12.337
tors. eta vs tors. theta energy: -21.222
Dist. restrs. and SS energy: 2.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -275.167927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.167927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.626269 (E_RNA)
where:
Base-Base interactions energy: -167.044
where: short stacking energy: -67.474
Base-Backbone interact. energy: -0.152
local terms energy: -108.430561
where:
bonds (distance) C4'-P energy: -28.543
bonds (distance) P-C4' energy: -22.662
flat angles C4'-P-C4' energy: -16.420
flat angles P-C4'-P energy: -23.046
tors. eta vs tors. theta energy: -17.760
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -295.999296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.999296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.378587 (E_RNA)
where:
Base-Base interactions energy: -202.302
where: short stacking energy: -82.399
Base-Backbone interact. energy: 0.543
local terms energy: -95.619931
where:
bonds (distance) C4'-P energy: -9.061
bonds (distance) P-C4' energy: -24.906
flat angles C4'-P-C4' energy: -31.505
flat angles P-C4'-P energy: -12.386
tors. eta vs tors. theta energy: -17.761
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -453.883820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.883820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.483476 (E_RNA)
where:
Base-Base interactions energy: -319.293
where: short stacking energy: -131.054
Base-Backbone interact. energy: -0.836
local terms energy: -135.353688
where:
bonds (distance) C4'-P energy: -26.348
bonds (distance) P-C4' energy: -21.274
flat angles C4'-P-C4' energy: -30.349
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -36.272
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -447.409615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.409615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.005927 (E_RNA)
where:
Base-Base interactions energy: -316.093
where: short stacking energy: -133.021
Base-Backbone interact. energy: -0.405
local terms energy: -132.507721
where:
bonds (distance) C4'-P energy: -21.076
bonds (distance) P-C4' energy: -25.743
flat angles C4'-P-C4' energy: -25.819
flat angles P-C4'-P energy: -20.715
tors. eta vs tors. theta energy: -39.154
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: 3, replica: 1
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -411.451747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.451747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.777809 (E_RNA)
where:
Base-Base interactions energy: -286.776
where: short stacking energy: -123.744
Base-Backbone interact. energy: -0.981
local terms energy: -127.021610
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -24.428
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -22.293
tors. eta vs tors. theta energy: -32.158
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: 4, replica: 3
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -410.129219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.129219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.986794 (E_RNA)
where:
Base-Base interactions energy: -289.526
where: short stacking energy: -116.037
Base-Backbone interact. energy: 0.451
local terms energy: -122.912097
where:
bonds (distance) C4'-P energy: -22.503
bonds (distance) P-C4' energy: -28.420
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -12.428
tors. eta vs tors. theta energy: -28.666
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: 5, replica: 7
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -319.041232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.041232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.071780 (E_RNA)
where:
Base-Base interactions energy: -205.731
where: short stacking energy: -91.806
Base-Backbone interact. energy: 0.247
local terms energy: -115.587763
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -21.327
flat angles C4'-P-C4' energy: -26.118
flat angles P-C4'-P energy: -19.436
tors. eta vs tors. theta energy: -22.490
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -297.630627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.630627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.388984 (E_RNA)
where:
Base-Base interactions energy: -197.938
where: short stacking energy: -87.371
Base-Backbone interact. energy: 0.613
local terms energy: -102.064145
where:
bonds (distance) C4'-P energy: -11.499
bonds (distance) P-C4' energy: -25.605
flat angles C4'-P-C4' energy: -29.246
flat angles P-C4'-P energy: -11.900
tors. eta vs tors. theta energy: -23.815
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: 7, replica: 6
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -284.870259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.870259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.713844 (E_RNA)
where:
Base-Base interactions energy: -193.908
where: short stacking energy: -88.614
Base-Backbone interact. energy: -0.914
local terms energy: -93.891538
where:
bonds (distance) C4'-P energy: -24.791
bonds (distance) P-C4' energy: -15.484
flat angles C4'-P-C4' energy: -25.478
flat angles P-C4'-P energy: -17.310
tors. eta vs tors. theta energy: -10.828
Dist. restrs. and SS energy: 3.844 (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: 305
Temperature: 1.350000
Total energy: -310.206112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.206112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.185401 (E_RNA)
where:
Base-Base interactions energy: -211.341
where: short stacking energy: -94.987
Base-Backbone interact. energy: 0.358
local terms energy: -102.202630
where:
bonds (distance) C4'-P energy: -19.244
bonds (distance) P-C4' energy: -27.056
flat angles C4'-P-C4' energy: -26.645
flat angles P-C4'-P energy: -12.663
tors. eta vs tors. theta energy: -16.595
Dist. restrs. and SS energy: 2.979 (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: 2
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -459.253567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.253567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.032802 (E_RNA)
where:
Base-Base interactions energy: -311.885
where: short stacking energy: -130.911
Base-Backbone interact. energy: -0.479
local terms energy: -148.668458
where:
bonds (distance) C4'-P energy: -29.659
bonds (distance) P-C4' energy: -32.148
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -18.879
tors. eta vs tors. theta energy: -37.387
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: 2, replica: 4
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -444.887224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.887224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.337763 (E_RNA)
where:
Base-Base interactions energy: -309.058
where: short stacking energy: -120.784
Base-Backbone interact. energy: -2.442
local terms energy: -134.838078
where:
bonds (distance) C4'-P energy: -27.746
bonds (distance) P-C4' energy: -26.419
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -16.588
tors. eta vs tors. theta energy: -31.551
Dist. restrs. and SS energy: 1.451 (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: 1
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -394.619684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.619684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.565851 (E_RNA)
where:
Base-Base interactions energy: -279.201
where: short stacking energy: -116.338
Base-Backbone interact. energy: -0.904
local terms energy: -117.460698
where:
bonds (distance) C4'-P energy: -17.200
bonds (distance) P-C4' energy: -29.620
flat angles C4'-P-C4' energy: -25.854
flat angles P-C4'-P energy: -16.247
tors. eta vs tors. theta energy: -28.540
Dist. restrs. and SS energy: 2.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -386.172945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.172945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.016107 (E_RNA)
where:
Base-Base interactions energy: -267.928
where: short stacking energy: -108.799
Base-Backbone interact. energy: 0.662
local terms energy: -121.750096
where:
bonds (distance) C4'-P energy: -21.123
bonds (distance) P-C4' energy: -24.282
flat angles C4'-P-C4' energy: -28.039
flat angles P-C4'-P energy: -17.420
tors. eta vs tors. theta energy: -30.885
Dist. restrs. and SS energy: 2.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -314.172072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.172072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.538774 (E_RNA)
where:
Base-Base interactions energy: -206.132
where: short stacking energy: -90.977
Base-Backbone interact. energy: 2.022
local terms energy: -113.429370
where:
bonds (distance) C4'-P energy: -21.516
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -25.815
flat angles P-C4'-P energy: -21.075
tors. eta vs tors. theta energy: -17.984
Dist. restrs. and SS energy: 3.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -309.465195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.465195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.888744 (E_RNA)
where:
Base-Base interactions energy: -202.918
where: short stacking energy: -91.945
Base-Backbone interact. energy: -0.846
local terms energy: -110.124908
where:
bonds (distance) C4'-P energy: -20.679
bonds (distance) P-C4' energy: -22.679
flat angles C4'-P-C4' energy: -28.828
flat angles P-C4'-P energy: -15.343
tors. eta vs tors. theta energy: -22.597
Dist. restrs. and SS energy: 4.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -285.503648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.503648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.942431 (E_RNA)
where:
Base-Base interactions energy: -190.944
where: short stacking energy: -83.590
Base-Backbone interact. energy: -0.996
local terms energy: -96.195487
where:
bonds (distance) C4'-P energy: -19.556
bonds (distance) P-C4' energy: -21.290
flat angles C4'-P-C4' energy: -21.350
flat angles P-C4'-P energy: -17.241
tors. eta vs tors. theta energy: -16.759
Dist. restrs. and SS energy: 2.439 (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: 5
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -284.438686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.438686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.903131 (E_RNA)
where:
Base-Base interactions energy: -183.906
where: short stacking energy: -71.100
Base-Backbone interact. energy: 0.145
local terms energy: -102.142701
where:
bonds (distance) C4'-P energy: -21.156
bonds (distance) P-C4' energy: -19.844
flat angles C4'-P-C4' energy: -28.262
flat angles P-C4'-P energy: -19.355
tors. eta vs tors. theta energy: -13.525
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -456.153483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.153483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.188718 (E_RNA)
where:
Base-Base interactions energy: -309.275
where: short stacking energy: -126.565
Base-Backbone interact. energy: -0.576
local terms energy: -147.337644
where:
bonds (distance) C4'-P energy: -29.747
bonds (distance) P-C4' energy: -26.680
flat angles C4'-P-C4' energy: -31.769
flat angles P-C4'-P energy: -21.622
tors. eta vs tors. theta energy: -37.520
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: 2, replica: 4
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -432.616912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.616912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.626316 (E_RNA)
where:
Base-Base interactions energy: -289.215
where: short stacking energy: -120.494
Base-Backbone interact. energy: -0.081
local terms energy: -144.330033
where:
bonds (distance) C4'-P energy: -26.621
bonds (distance) P-C4' energy: -30.732
flat angles C4'-P-C4' energy: -29.085
flat angles P-C4'-P energy: -19.429
tors. eta vs tors. theta energy: -38.463
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -396.286562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.286562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.525126 (E_RNA)
where:
Base-Base interactions energy: -263.931
where: short stacking energy: -120.360
Base-Backbone interact. energy: -0.368
local terms energy: -134.225966
where:
bonds (distance) C4'-P energy: -18.962
bonds (distance) P-C4' energy: -26.217
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -26.404
tors. eta vs tors. theta energy: -34.039
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -394.631087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.631087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.469863 (E_RNA)
where:
Base-Base interactions energy: -274.128
where: short stacking energy: -100.086
Base-Backbone interact. energy: -0.282
local terms energy: -123.059542
where:
bonds (distance) C4'-P energy: -26.865
bonds (distance) P-C4' energy: -20.028
flat angles C4'-P-C4' energy: -28.107
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -28.827
Dist. restrs. and SS energy: 2.839 (S_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: 307
Temperature: 1.157143
Total energy: -316.277881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.277881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.919033 (E_RNA)
where:
Base-Base interactions energy: -198.313
where: short stacking energy: -85.784
Base-Backbone interact. energy: -1.449
local terms energy: -119.157410
where:
bonds (distance) C4'-P energy: -22.535
bonds (distance) P-C4' energy: -24.596
flat angles C4'-P-C4' energy: -27.303
flat angles P-C4'-P energy: -17.770
tors. eta vs tors. theta energy: -26.954
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -304.097842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.097842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.957252 (E_RNA)
where:
Base-Base interactions energy: -201.212
where: short stacking energy: -73.340
Base-Backbone interact. energy: 0.336
local terms energy: -107.081037
where:
bonds (distance) C4'-P energy: -27.586
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -17.324
flat angles P-C4'-P energy: -16.581
tors. eta vs tors. theta energy: -17.009
Dist. restrs. and SS energy: 3.859 (S_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: 307
Temperature: 1.285714
Total energy: -280.825862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.825862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.060204 (E_RNA)
where:
Base-Base interactions energy: -195.460
where: short stacking energy: -83.233
Base-Backbone interact. energy: -0.122
local terms energy: -92.478680
where:
bonds (distance) C4'-P energy: -26.476
bonds (distance) P-C4' energy: -25.776
flat angles C4'-P-C4' energy: -15.762
flat angles P-C4'-P energy: -8.938
tors. eta vs tors. theta energy: -15.527
Dist. restrs. and SS energy: 7.234 (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: 307
Temperature: 1.350000
Total energy: -275.361146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.361146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.545967 (E_RNA)
where:
Base-Base interactions energy: -177.810
where: short stacking energy: -77.411
Base-Backbone interact. energy: -0.188
local terms energy: -100.547887
where:
bonds (distance) C4'-P energy: -20.116
bonds (distance) P-C4' energy: -23.404
flat angles C4'-P-C4' energy: -22.148
flat angles P-C4'-P energy: -14.043
tors. eta vs tors. theta energy: -20.837
Dist. restrs. and SS energy: 3.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -453.275871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.275871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.896793 (E_RNA)
where:
Base-Base interactions energy: -311.878
where: short stacking energy: -129.909
Base-Backbone interact. energy: -0.283
local terms energy: -142.735839
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -31.953
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -15.950
tors. eta vs tors. theta energy: -37.393
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -452.541410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.541410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.402808 (E_RNA)
where:
Base-Base interactions energy: -315.495
where: short stacking energy: -132.370
Base-Backbone interact. energy: -0.742
local terms energy: -137.166151
where:
bonds (distance) C4'-P energy: -25.541
bonds (distance) P-C4' energy: -28.798
flat angles C4'-P-C4' energy: -26.758
flat angles P-C4'-P energy: -20.397
tors. eta vs tors. theta energy: -35.672
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -388.906003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.906003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.569556 (E_RNA)
where:
Base-Base interactions energy: -265.477
where: short stacking energy: -98.940
Base-Backbone interact. energy: -2.488
local terms energy: -123.604356
where:
bonds (distance) C4'-P energy: -20.929
bonds (distance) P-C4' energy: -25.696
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -15.891
tors. eta vs tors. theta energy: -28.381
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -394.450198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.450198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.334218 (E_RNA)
where:
Base-Base interactions energy: -281.569
where: short stacking energy: -117.608
Base-Backbone interact. energy: -0.136
local terms energy: -115.629193
where:
bonds (distance) C4'-P energy: -23.624
bonds (distance) P-C4' energy: -15.087
flat angles C4'-P-C4' energy: -26.337
flat angles P-C4'-P energy: -20.487
tors. eta vs tors. theta energy: -30.094
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: 5, replica: 7
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -335.631032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.631032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.470078 (E_RNA)
where:
Base-Base interactions energy: -212.300
where: short stacking energy: -99.965
Base-Backbone interact. energy: -0.750
local terms energy: -125.420420
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -28.711
flat angles C4'-P-C4' energy: -29.698
flat angles P-C4'-P energy: -24.907
tors. eta vs tors. theta energy: -20.857
Dist. restrs. and SS energy: 2.839 (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: 6
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -303.866612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.866612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.375403 (E_RNA)
where:
Base-Base interactions energy: -197.700
where: short stacking energy: -83.935
Base-Backbone interact. energy: -0.753
local terms energy: -106.921984
where:
bonds (distance) C4'-P energy: -24.758
bonds (distance) P-C4' energy: -23.889
flat angles C4'-P-C4' energy: -23.133
flat angles P-C4'-P energy: -14.891
tors. eta vs tors. theta energy: -20.250
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: 7, replica: 5
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -313.379388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.379388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.143675 (E_RNA)
where:
Base-Base interactions energy: -208.301
where: short stacking energy: -95.549
Base-Backbone interact. energy: 0.479
local terms energy: -110.191219
where:
bonds (distance) C4'-P energy: -23.649
bonds (distance) P-C4' energy: -24.416
flat angles C4'-P-C4' energy: -26.141
flat angles P-C4'-P energy: -12.058
tors. eta vs tors. theta energy: -23.927
Dist. restrs. and SS energy: 3.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -263.580246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.580246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.001779 (E_RNA)
where:
Base-Base interactions energy: -176.008
where: short stacking energy: -73.852
Base-Backbone interact. energy: -0.192
local terms energy: -92.801380
where:
bonds (distance) C4'-P energy: -27.303
bonds (distance) P-C4' energy: -22.631
flat angles C4'-P-C4' energy: -20.774
flat angles P-C4'-P energy: -12.808
tors. eta vs tors. theta energy: -9.285
Dist. restrs. and SS energy: 5.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -467.404374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.404374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.320977 (E_RNA)
where:
Base-Base interactions energy: -324.392
where: short stacking energy: -139.750
Base-Backbone interact. energy: 0.578
local terms energy: -144.507075
where:
bonds (distance) C4'-P energy: -29.137
bonds (distance) P-C4' energy: -30.740
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -19.027
tors. eta vs tors. theta energy: -36.401
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -411.737621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.737621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.370214 (E_RNA)
where:
Base-Base interactions energy: -287.982
where: short stacking energy: -115.991
Base-Backbone interact. energy: -0.342
local terms energy: -126.046724
where:
bonds (distance) C4'-P energy: -25.681
bonds (distance) P-C4' energy: -29.029
flat angles C4'-P-C4' energy: -31.705
flat angles P-C4'-P energy: -11.436
tors. eta vs tors. theta energy: -28.194
Dist. restrs. and SS energy: 2.633 (S_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: -427.206127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.206127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.818145 (E_RNA)
where:
Base-Base interactions energy: -298.930
where: short stacking energy: -124.504
Base-Backbone interact. energy: -0.337
local terms energy: -128.551062
where:
bonds (distance) C4'-P energy: -28.402
bonds (distance) P-C4' energy: -17.116
flat angles C4'-P-C4' energy: -28.695
flat angles P-C4'-P energy: -20.213
tors. eta vs tors. theta energy: -34.125
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -408.434252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.434252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.364566 (E_RNA)
where:
Base-Base interactions energy: -290.148
where: short stacking energy: -113.374
Base-Backbone interact. energy: 0.517
local terms energy: -120.733942
where:
bonds (distance) C4'-P energy: -24.151
bonds (distance) P-C4' energy: -22.918
flat angles C4'-P-C4' energy: -23.183
flat angles P-C4'-P energy: -17.410
tors. eta vs tors. theta energy: -33.071
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: 5, replica: 7
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -335.556760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.556760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.180927 (E_RNA)
where:
Base-Base interactions energy: -217.423
where: short stacking energy: -103.404
Base-Backbone interact. energy: -1.414
local terms energy: -118.343415
where:
bonds (distance) C4'-P energy: -25.974
bonds (distance) P-C4' energy: -28.596
flat angles C4'-P-C4' energy: -18.040
flat angles P-C4'-P energy: -19.645
tors. eta vs tors. theta energy: -26.089
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: 6, replica: 6
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -301.576178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.576178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.021284 (E_RNA)
where:
Base-Base interactions energy: -195.334
where: short stacking energy: -91.062
Base-Backbone interact. energy: -0.955
local terms energy: -106.733043
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -20.142
flat angles C4'-P-C4' energy: -28.342
flat angles P-C4'-P energy: -20.859
tors. eta vs tors. theta energy: -15.778
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: 7, replica: 5
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -306.608717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.608717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.605340 (E_RNA)
where:
Base-Base interactions energy: -204.392
where: short stacking energy: -77.955
Base-Backbone interact. energy: -0.502
local terms energy: -103.711209
where:
bonds (distance) C4'-P energy: -19.889
bonds (distance) P-C4' energy: -18.884
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -16.061
tors. eta vs tors. theta energy: -20.161
Dist. restrs. and SS energy: 1.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -259.874676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.874676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.976390 (E_RNA)
where:
Base-Base interactions energy: -164.132
where: short stacking energy: -71.888
Base-Backbone interact. energy: 1.793
local terms energy: -105.637187
where:
bonds (distance) C4'-P energy: -28.163
bonds (distance) P-C4' energy: -20.938
flat angles C4'-P-C4' energy: -19.626
flat angles P-C4'-P energy: -18.143
tors. eta vs tors. theta energy: -18.767
Dist. restrs. and SS energy: 8.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -457.370988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.370988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.024556 (E_RNA)
where:
Base-Base interactions energy: -320.619
where: short stacking energy: -125.971
Base-Backbone interact. energy: -1.377
local terms energy: -138.028347
where:
bonds (distance) C4'-P energy: -25.831
bonds (distance) P-C4' energy: -26.440
flat angles C4'-P-C4' energy: -28.029
flat angles P-C4'-P energy: -18.669
tors. eta vs tors. theta energy: -39.059
Dist. restrs. and SS energy: 2.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -411.982447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.982447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.109592 (E_RNA)
where:
Base-Base interactions energy: -270.941
where: short stacking energy: -110.435
Base-Backbone interact. energy: -0.917
local terms energy: -141.251847
where:
bonds (distance) C4'-P energy: -31.465
bonds (distance) P-C4' energy: -27.489
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -32.556
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: 3, replica: 2
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -423.220002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.220002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.907674 (E_RNA)
where:
Base-Base interactions energy: -286.411
where: short stacking energy: -117.480
Base-Backbone interact. energy: 0.105
local terms energy: -141.601685
where:
bonds (distance) C4'-P energy: -29.142
bonds (distance) P-C4' energy: -31.796
flat angles C4'-P-C4' energy: -31.335
flat angles P-C4'-P energy: -14.860
tors. eta vs tors. theta energy: -34.467
Dist. restrs. and SS energy: 4.688 (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: 3
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -399.775883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.775883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.179497 (E_RNA)
where:
Base-Base interactions energy: -278.905
where: short stacking energy: -114.161
Base-Backbone interact. energy: -1.647
local terms energy: -121.627038
where:
bonds (distance) C4'-P energy: -14.686
bonds (distance) P-C4' energy: -27.909
flat angles C4'-P-C4' energy: -28.047
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -30.925
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -308.649904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.649904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.341976 (E_RNA)
where:
Base-Base interactions energy: -198.929
where: short stacking energy: -86.767
Base-Backbone interact. energy: -0.063
local terms energy: -113.349936
where:
bonds (distance) C4'-P energy: -30.706
bonds (distance) P-C4' energy: -21.626
flat angles C4'-P-C4' energy: -24.155
flat angles P-C4'-P energy: -13.777
tors. eta vs tors. theta energy: -23.086
Dist. restrs. and SS energy: 3.692 (S_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: 310
Temperature: 1.221429
Total energy: -296.861594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.861594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.786776 (E_RNA)
where:
Base-Base interactions energy: -196.962
where: short stacking energy: -90.042
Base-Backbone interact. energy: -1.039
local terms energy: -99.785122
where:
bonds (distance) C4'-P energy: -20.440
bonds (distance) P-C4' energy: -24.953
flat angles C4'-P-C4' energy: -22.402
flat angles P-C4'-P energy: -12.507
tors. eta vs tors. theta energy: -19.483
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -301.297728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.297728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.634122 (E_RNA)
where:
Base-Base interactions energy: -210.041
where: short stacking energy: -101.959
Base-Backbone interact. energy: 2.371
local terms energy: -96.963917
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -12.669
flat angles C4'-P-C4' energy: -21.269
flat angles P-C4'-P energy: -14.506
tors. eta vs tors. theta energy: -25.228
Dist. restrs. and SS energy: 3.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -267.022797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.022797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.594768 (E_RNA)
where:
Base-Base interactions energy: -174.279
where: short stacking energy: -86.214
Base-Backbone interact. energy: 2.510
local terms energy: -97.825836
where:
bonds (distance) C4'-P energy: -18.254
bonds (distance) P-C4' energy: -27.761
flat angles C4'-P-C4' energy: -19.918
flat angles P-C4'-P energy: -12.935
tors. eta vs tors. theta energy: -18.958
Dist. restrs. and SS energy: 2.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -445.081618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.081618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.366018 (E_RNA)
where:
Base-Base interactions energy: -309.859
where: short stacking energy: -125.796
Base-Backbone interact. energy: 0.146
local terms energy: -137.653697
where:
bonds (distance) C4'-P energy: -25.578
bonds (distance) P-C4' energy: -26.452
flat angles C4'-P-C4' energy: -29.719
flat angles P-C4'-P energy: -16.974
tors. eta vs tors. theta energy: -38.931
Dist. restrs. and SS energy: 2.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -408.278699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.278699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.772788 (E_RNA)
where:
Base-Base interactions energy: -277.533
where: short stacking energy: -117.050
Base-Backbone interact. energy: -0.644
local terms energy: -132.595999
where:
bonds (distance) C4'-P energy: -24.201
bonds (distance) P-C4' energy: -28.681
flat angles C4'-P-C4' energy: -27.513
flat angles P-C4'-P energy: -22.029
tors. eta vs tors. theta energy: -30.173
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -399.980810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.980810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.782406 (E_RNA)
where:
Base-Base interactions energy: -281.549
where: short stacking energy: -117.265
Base-Backbone interact. energy: -0.105
local terms energy: -120.128063
where:
bonds (distance) C4'-P energy: -16.305
bonds (distance) P-C4' energy: -22.742
flat angles C4'-P-C4' energy: -26.262
flat angles P-C4'-P energy: -19.409
tors. eta vs tors. theta energy: -35.409
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: 3
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -411.292218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.292218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.301301 (E_RNA)
where:
Base-Base interactions energy: -284.192
where: short stacking energy: -124.903
Base-Backbone interact. energy: -0.286
local terms energy: -130.853483
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -24.002
flat angles C4'-P-C4' energy: -29.379
flat angles P-C4'-P energy: -17.632
tors. eta vs tors. theta energy: -33.392
Dist. restrs. and SS energy: 3.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -284.825284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.825284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.513987 (E_RNA)
where:
Base-Base interactions energy: -192.120
where: short stacking energy: -71.920
Base-Backbone interact. energy: -0.355
local terms energy: -94.038192
where:
bonds (distance) C4'-P energy: -25.343
bonds (distance) P-C4' energy: -26.713
flat angles C4'-P-C4' energy: -25.018
flat angles P-C4'-P energy: -11.595
tors. eta vs tors. theta energy: -5.370
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: 6, replica: 5
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -297.725500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.725500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.913734 (E_RNA)
where:
Base-Base interactions energy: -182.321
where: short stacking energy: -75.620
Base-Backbone interact. energy: -1.627
local terms energy: -115.966237
where:
bonds (distance) C4'-P energy: -21.149
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -25.253
flat angles P-C4'-P energy: -20.550
tors. eta vs tors. theta energy: -23.168
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: 7, replica: 6
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -290.388631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.388631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.008291 (E_RNA)
where:
Base-Base interactions energy: -192.311
where: short stacking energy: -83.651
Base-Backbone interact. energy: -0.705
local terms energy: -97.993033
where:
bonds (distance) C4'-P energy: -11.427
bonds (distance) P-C4' energy: -25.240
flat angles C4'-P-C4' energy: -25.093
flat angles P-C4'-P energy: -18.026
tors. eta vs tors. theta energy: -18.207
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: 8, replica: 8
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -288.802739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.802739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.533079 (E_RNA)
where:
Base-Base interactions energy: -185.943
where: short stacking energy: -79.842
Base-Backbone interact. energy: -0.852
local terms energy: -105.738062
where:
bonds (distance) C4'-P energy: -24.967
bonds (distance) P-C4' energy: -23.642
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -11.807
tors. eta vs tors. theta energy: -15.610
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: 1, replica: 4
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -449.692947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.692947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.356604 (E_RNA)
where:
Base-Base interactions energy: -308.460
where: short stacking energy: -134.197
Base-Backbone interact. energy: -2.517
local terms energy: -141.639477
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -29.040
flat angles C4'-P-C4' energy: -31.651
flat angles P-C4'-P energy: -19.013
tors. eta vs tors. theta energy: -31.146
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -396.917007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.917007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.229828 (E_RNA)
where:
Base-Base interactions energy: -272.744
where: short stacking energy: -113.219
Base-Backbone interact. energy: -1.066
local terms energy: -124.419602
where:
bonds (distance) C4'-P energy: -24.754
bonds (distance) P-C4' energy: -29.427
flat angles C4'-P-C4' energy: -24.294
flat angles P-C4'-P energy: -16.157
tors. eta vs tors. theta energy: -29.788
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -429.684812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.684812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.859629 (E_RNA)
where:
Base-Base interactions energy: -293.250
where: short stacking energy: -120.816
Base-Backbone interact. energy: 0.615
local terms energy: -139.224203
where:
bonds (distance) C4'-P energy: -28.906
bonds (distance) P-C4' energy: -26.410
flat angles C4'-P-C4' energy: -29.771
flat angles P-C4'-P energy: -20.686
tors. eta vs tors. theta energy: -33.451
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -411.726295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.726295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.054480 (E_RNA)
where:
Base-Base interactions energy: -285.197
where: short stacking energy: -118.423
Base-Backbone interact. energy: -0.790
local terms energy: -128.067795
where:
bonds (distance) C4'-P energy: -25.591
bonds (distance) P-C4' energy: -19.574
flat angles C4'-P-C4' energy: -26.151
flat angles P-C4'-P energy: -18.873
tors. eta vs tors. theta energy: -37.878
Dist. restrs. and SS energy: 2.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -312.715278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.715278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.993547 (E_RNA)
where:
Base-Base interactions energy: -203.234
where: short stacking energy: -99.836
Base-Backbone interact. energy: -0.296
local terms energy: -113.463279
where:
bonds (distance) C4'-P energy: -26.433
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -28.520
flat angles P-C4'-P energy: -10.388
tors. eta vs tors. theta energy: -18.156
Dist. restrs. and SS energy: 4.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -306.406055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.406055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.779002 (E_RNA)
where:
Base-Base interactions energy: -189.533
where: short stacking energy: -86.570
Base-Backbone interact. energy: -3.172
local terms energy: -116.074556
where:
bonds (distance) C4'-P energy: -23.968
bonds (distance) P-C4' energy: -20.811
flat angles C4'-P-C4' energy: -26.385
flat angles P-C4'-P energy: -18.831
tors. eta vs tors. theta energy: -26.081
Dist. restrs. and SS energy: 2.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -307.308592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.308592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.583704 (E_RNA)
where:
Base-Base interactions energy: -198.994
where: short stacking energy: -87.844
Base-Backbone interact. energy: -0.796
local terms energy: -110.793167
where:
bonds (distance) C4'-P energy: -25.289
bonds (distance) P-C4' energy: -24.553
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -12.264
tors. eta vs tors. theta energy: -19.707
Dist. restrs. and SS energy: 3.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -251.574309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.574309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.707488 (E_RNA)
where:
Base-Base interactions energy: -160.652
where: short stacking energy: -71.388
Base-Backbone interact. energy: -0.213
local terms energy: -91.842231
where:
bonds (distance) C4'-P energy: -19.577
bonds (distance) P-C4' energy: -29.682
flat angles C4'-P-C4' energy: -25.886
flat angles P-C4'-P energy: -6.913
tors. eta vs tors. theta energy: -9.784
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -451.246467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.246467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.076992 (E_RNA)
where:
Base-Base interactions energy: -310.185
where: short stacking energy: -130.303
Base-Backbone interact. energy: -1.560
local terms energy: -142.332256
where:
bonds (distance) C4'-P energy: -26.907
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -34.043
flat angles P-C4'-P energy: -19.525
tors. eta vs tors. theta energy: -33.102
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: 2, replica: 2
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -447.011617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.011617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.740182 (E_RNA)
where:
Base-Base interactions energy: -310.212
where: short stacking energy: -118.338
Base-Backbone interact. energy: -1.366
local terms energy: -137.162765
where:
bonds (distance) C4'-P energy: -26.545
bonds (distance) P-C4' energy: -27.781
flat angles C4'-P-C4' energy: -27.814
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -33.833
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -387.863644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.863644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.760076 (E_RNA)
where:
Base-Base interactions energy: -267.130
where: short stacking energy: -116.687
Base-Backbone interact. energy: -0.466
local terms energy: -121.163559
where:
bonds (distance) C4'-P energy: -21.211
bonds (distance) P-C4' energy: -26.201
flat angles C4'-P-C4' energy: -31.008
flat angles P-C4'-P energy: -14.742
tors. eta vs tors. theta energy: -28.002
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -400.327503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.327503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.953936 (E_RNA)
where:
Base-Base interactions energy: -280.786
where: short stacking energy: -119.225
Base-Backbone interact. energy: -0.432
local terms energy: -122.736222
where:
bonds (distance) C4'-P energy: -23.572
bonds (distance) P-C4' energy: -22.589
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -21.129
tors. eta vs tors. theta energy: -28.974
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: 5, replica: 7
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -308.251854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.251854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.420008 (E_RNA)
where:
Base-Base interactions energy: -191.929
where: short stacking energy: -92.672
Base-Backbone interact. energy: -0.636
local terms energy: -117.854521
where:
bonds (distance) C4'-P energy: -25.073
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -32.198
flat angles P-C4'-P energy: -13.427
tors. eta vs tors. theta energy: -17.819
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -322.347236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.347236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.865647 (E_RNA)
where:
Base-Base interactions energy: -214.245
where: short stacking energy: -92.785
Base-Backbone interact. energy: -0.072
local terms energy: -108.552717
where:
bonds (distance) C4'-P energy: -24.324
bonds (distance) P-C4' energy: -28.090
flat angles C4'-P-C4' energy: -23.452
flat angles P-C4'-P energy: -13.714
tors. eta vs tors. theta energy: -18.973
Dist. restrs. and SS energy: 0.518 (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: 6
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -270.836606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.836606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.478943 (E_RNA)
where:
Base-Base interactions energy: -169.050
where: short stacking energy: -79.291
Base-Backbone interact. energy: -1.298
local terms energy: -105.554820
where:
bonds (distance) C4'-P energy: -28.508
bonds (distance) P-C4' energy: -20.697
flat angles C4'-P-C4' energy: -25.138
flat angles P-C4'-P energy: -15.156
tors. eta vs tors. theta energy: -16.056
Dist. restrs. and SS energy: 4.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -263.003747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.003747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.721002 (E_RNA)
where:
Base-Base interactions energy: -176.200
where: short stacking energy: -71.318
Base-Backbone interact. energy: -0.434
local terms energy: -89.179981
where:
bonds (distance) C4'-P energy: -13.007
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -21.195
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -8.952
Dist. restrs. and SS energy: 1.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -445.795185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.795185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.762141 (E_RNA)
where:
Base-Base interactions energy: -309.186
where: short stacking energy: -129.951
Base-Backbone interact. energy: -0.642
local terms energy: -138.933695
where:
bonds (distance) C4'-P energy: -26.175
bonds (distance) P-C4' energy: -26.568
flat angles C4'-P-C4' energy: -29.593
flat angles P-C4'-P energy: -24.002
tors. eta vs tors. theta energy: -32.596
Dist. restrs. and SS energy: 2.967 (S_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: 314
Temperature: 0.964286
Total energy: -439.117786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.117786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.774087 (E_RNA)
where:
Base-Base interactions energy: -300.854
where: short stacking energy: -121.604
Base-Backbone interact. energy: -1.203
local terms energy: -140.716788
where:
bonds (distance) C4'-P energy: -28.705
bonds (distance) P-C4' energy: -30.415
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -18.150
tors. eta vs tors. theta energy: -32.852
Dist. restrs. and SS energy: 3.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -422.111567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.111567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.160937 (E_RNA)
where:
Base-Base interactions energy: -283.620
where: short stacking energy: -112.453
Base-Backbone interact. energy: -1.806
local terms energy: -140.734696
where:
bonds (distance) C4'-P energy: -25.599
bonds (distance) P-C4' energy: -31.496
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -18.639
tors. eta vs tors. theta energy: -34.483
Dist. restrs. and SS energy: 4.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -368.877470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.877470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.088181 (E_RNA)
where:
Base-Base interactions energy: -253.365
where: short stacking energy: -106.546
Base-Backbone interact. energy: -0.744
local terms energy: -118.979910
where:
bonds (distance) C4'-P energy: -21.257
bonds (distance) P-C4' energy: -22.309
flat angles C4'-P-C4' energy: -25.993
flat angles P-C4'-P energy: -18.782
tors. eta vs tors. theta energy: -30.639
Dist. restrs. and SS energy: 4.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -298.555910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.555910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.514083 (E_RNA)
where:
Base-Base interactions energy: -188.926
where: short stacking energy: -88.969
Base-Backbone interact. energy: -0.277
local terms energy: -110.310932
where:
bonds (distance) C4'-P energy: -24.821
bonds (distance) P-C4' energy: -28.836
flat angles C4'-P-C4' energy: -26.916
flat angles P-C4'-P energy: -16.756
tors. eta vs tors. theta energy: -12.982
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -296.265279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.265279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.458313 (E_RNA)
where:
Base-Base interactions energy: -184.861
where: short stacking energy: -87.661
Base-Backbone interact. energy: -0.319
local terms energy: -114.278919
where:
bonds (distance) C4'-P energy: -27.935
bonds (distance) P-C4' energy: -27.839
flat angles C4'-P-C4' energy: -22.920
flat angles P-C4'-P energy: -15.228
tors. eta vs tors. theta energy: -20.357
Dist. restrs. and SS energy: 3.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -260.849451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.849451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.008715 (E_RNA)
where:
Base-Base interactions energy: -161.028
where: short stacking energy: -70.342
Base-Backbone interact. energy: -0.398
local terms energy: -103.583126
where:
bonds (distance) C4'-P energy: -17.727
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -27.292
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -14.825
Dist. restrs. and SS energy: 4.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -266.845586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.845586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.749085 (E_RNA)
where:
Base-Base interactions energy: -177.167
where: short stacking energy: -80.740
Base-Backbone interact. energy: -0.356
local terms energy: -93.225686
where:
bonds (distance) C4'-P energy: -25.783
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -20.139
flat angles P-C4'-P energy: -9.538
tors. eta vs tors. theta energy: -8.919
Dist. restrs. and SS energy: 3.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -448.996231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.996231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.653221 (E_RNA)
where:
Base-Base interactions energy: -311.205
where: short stacking energy: -133.003
Base-Backbone interact. energy: -0.160
local terms energy: -140.288088
where:
bonds (distance) C4'-P energy: -24.584
bonds (distance) P-C4' energy: -29.370
flat angles C4'-P-C4' energy: -31.650
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -34.368
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: 2, replica: 2
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -424.653353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.653353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.077146 (E_RNA)
where:
Base-Base interactions energy: -290.147
where: short stacking energy: -126.806
Base-Backbone interact. energy: 0.116
local terms energy: -137.309925
where:
bonds (distance) C4'-P energy: -21.700
bonds (distance) P-C4' energy: -28.854
flat angles C4'-P-C4' energy: -31.995
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -34.911
Dist. restrs. and SS energy: 2.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -397.629968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.629968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.220763 (E_RNA)
where:
Base-Base interactions energy: -272.227
where: short stacking energy: -125.709
Base-Backbone interact. energy: -0.239
local terms energy: -129.754989
where:
bonds (distance) C4'-P energy: -24.184
bonds (distance) P-C4' energy: -30.304
flat angles C4'-P-C4' energy: -29.528
flat angles P-C4'-P energy: -15.313
tors. eta vs tors. theta energy: -30.427
Dist. restrs. and SS energy: 4.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -362.694995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.694995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.271987 (E_RNA)
where:
Base-Base interactions energy: -255.673
where: short stacking energy: -99.565
Base-Backbone interact. energy: -0.607
local terms energy: -109.992130
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -23.280
flat angles C4'-P-C4' energy: -26.030
flat angles P-C4'-P energy: -17.864
tors. eta vs tors. theta energy: -21.113
Dist. restrs. and SS energy: 3.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -329.440920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.440920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.346268 (E_RNA)
where:
Base-Base interactions energy: -218.487
where: short stacking energy: -99.178
Base-Backbone interact. energy: -1.262
local terms energy: -111.597777
where:
bonds (distance) C4'-P energy: -23.764
bonds (distance) P-C4' energy: -25.225
flat angles C4'-P-C4' energy: -26.968
flat angles P-C4'-P energy: -13.309
tors. eta vs tors. theta energy: -22.332
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: 6, replica: 7
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -294.603215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.603215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.082761 (E_RNA)
where:
Base-Base interactions energy: -200.631
where: short stacking energy: -88.584
Base-Backbone interact. energy: -0.456
local terms energy: -97.995801
where:
bonds (distance) C4'-P energy: -20.942
bonds (distance) P-C4' energy: -21.824
flat angles C4'-P-C4' energy: -25.876
flat angles P-C4'-P energy: -7.429
tors. eta vs tors. theta energy: -21.926
Dist. restrs. and SS energy: 4.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -275.172805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.172805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.885269 (E_RNA)
where:
Base-Base interactions energy: -199.152
where: short stacking energy: -84.205
Base-Backbone interact. energy: -0.446
local terms energy: -78.287184
where:
bonds (distance) C4'-P energy: -17.234
bonds (distance) P-C4' energy: -22.810
flat angles C4'-P-C4' energy: -21.374
flat angles P-C4'-P energy: -4.321
tors. eta vs tors. theta energy: -12.547
Dist. restrs. and SS energy: 2.712 (S_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: 315
Temperature: 1.350000
Total energy: -263.943261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.943261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.074160 (E_RNA)
where:
Base-Base interactions energy: -180.150
where: short stacking energy: -79.473
Base-Backbone interact. energy: -0.963
local terms energy: -83.960790
where:
bonds (distance) C4'-P energy: -18.740
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -17.449
flat angles P-C4'-P energy: -8.357
tors. eta vs tors. theta energy: -9.490
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: 1, replica: 2
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -448.938516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.938516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.754598 (E_RNA)
where:
Base-Base interactions energy: -309.828
where: short stacking energy: -128.667
Base-Backbone interact. energy: -2.650
local terms energy: -138.276776
where:
bonds (distance) C4'-P energy: -28.330
bonds (distance) P-C4' energy: -27.992
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -21.152
tors. eta vs tors. theta energy: -32.324
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: 2, replica: 4
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -444.567517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.567517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.186514 (E_RNA)
where:
Base-Base interactions energy: -302.223
where: short stacking energy: -118.709
Base-Backbone interact. energy: -1.277
local terms energy: -143.686532
where:
bonds (distance) C4'-P energy: -31.187
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -20.033
tors. eta vs tors. theta energy: -34.007
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: 3, replica: 3
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -411.606875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.606875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.921754 (E_RNA)
where:
Base-Base interactions energy: -278.820
where: short stacking energy: -117.841
Base-Backbone interact. energy: -0.376
local terms energy: -136.725723
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -28.233
flat angles C4'-P-C4' energy: -25.391
flat angles P-C4'-P energy: -21.162
tors. eta vs tors. theta energy: -35.219
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: 4, replica: 1
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -385.958012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.958012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.978101 (E_RNA)
where:
Base-Base interactions energy: -275.960
where: short stacking energy: -111.762
Base-Backbone interact. energy: -1.001
local terms energy: -114.016748
where:
bonds (distance) C4'-P energy: -22.916
bonds (distance) P-C4' energy: -18.131
flat angles C4'-P-C4' energy: -27.695
flat angles P-C4'-P energy: -15.103
tors. eta vs tors. theta energy: -30.172
Dist. restrs. and SS energy: 5.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -300.419770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.419770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.769346 (E_RNA)
where:
Base-Base interactions energy: -193.787
where: short stacking energy: -93.151
Base-Backbone interact. energy: -0.144
local terms energy: -108.838298
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -26.156
flat angles P-C4'-P energy: -11.341
tors. eta vs tors. theta energy: -20.299
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -311.752313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.752313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.457302 (E_RNA)
where:
Base-Base interactions energy: -206.864
where: short stacking energy: -92.404
Base-Backbone interact. energy: -2.590
local terms energy: -106.002881
where:
bonds (distance) C4'-P energy: -22.207
bonds (distance) P-C4' energy: -14.127
flat angles C4'-P-C4' energy: -26.653
flat angles P-C4'-P energy: -17.278
tors. eta vs tors. theta energy: -25.738
Dist. restrs. and SS energy: 3.705 (S_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: 316
Temperature: 1.285714
Total energy: -303.310654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.310654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.384473 (E_RNA)
where:
Base-Base interactions energy: -193.670
where: short stacking energy: -88.237
Base-Backbone interact. energy: -2.485
local terms energy: -109.229504
where:
bonds (distance) C4'-P energy: -18.036
bonds (distance) P-C4' energy: -21.715
flat angles C4'-P-C4' energy: -25.813
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -21.687
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: 8, replica: 6
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -266.804565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.804565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.807075 (E_RNA)
where:
Base-Base interactions energy: -184.852
where: short stacking energy: -85.925
Base-Backbone interact. energy: -0.257
local terms energy: -87.698797
where:
bonds (distance) C4'-P energy: -22.884
bonds (distance) P-C4' energy: -20.539
flat angles C4'-P-C4' energy: -22.806
flat angles P-C4'-P energy: -5.238
tors. eta vs tors. theta energy: -16.231
Dist. restrs. and SS energy: 6.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -445.535809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.535809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.180801 (E_RNA)
where:
Base-Base interactions energy: -306.667
where: short stacking energy: -123.335
Base-Backbone interact. energy: -0.770
local terms energy: -140.743454
where:
bonds (distance) C4'-P energy: -28.476
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -20.290
tors. eta vs tors. theta energy: -34.150
Dist. restrs. and SS energy: 2.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -438.807106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.807106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.057580 (E_RNA)
where:
Base-Base interactions energy: -301.476
where: short stacking energy: -132.125
Base-Backbone interact. energy: -2.221
local terms energy: -140.361366
where:
bonds (distance) C4'-P energy: -32.074
bonds (distance) P-C4' energy: -28.258
flat angles C4'-P-C4' energy: -29.281
flat angles P-C4'-P energy: -16.105
tors. eta vs tors. theta energy: -34.644
Dist. restrs. and SS energy: 5.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -427.325069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.325069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.170297 (E_RNA)
where:
Base-Base interactions energy: -300.821
where: short stacking energy: -119.466
Base-Backbone interact. energy: -2.269
local terms energy: -127.080983
where:
bonds (distance) C4'-P energy: -18.962
bonds (distance) P-C4' energy: -29.242
flat angles C4'-P-C4' energy: -27.304
flat angles P-C4'-P energy: -15.735
tors. eta vs tors. theta energy: -35.837
Dist. restrs. and SS energy: 2.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -392.443834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.443834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.017027 (E_RNA)
where:
Base-Base interactions energy: -271.190
where: short stacking energy: -114.579
Base-Backbone interact. energy: 0.914
local terms energy: -124.740782
where:
bonds (distance) C4'-P energy: -27.855
bonds (distance) P-C4' energy: -25.271
flat angles C4'-P-C4' energy: -25.065
flat angles P-C4'-P energy: -20.828
tors. eta vs tors. theta energy: -25.721
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: 5, replica: 7
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -311.924526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.924526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.592938 (E_RNA)
where:
Base-Base interactions energy: -204.194
where: short stacking energy: -106.579
Base-Backbone interact. energy: -0.905
local terms energy: -113.493604
where:
bonds (distance) C4'-P energy: -22.228
bonds (distance) P-C4' energy: -25.071
flat angles C4'-P-C4' energy: -26.383
flat angles P-C4'-P energy: -15.558
tors. eta vs tors. theta energy: -24.253
Dist. restrs. and SS energy: 6.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -309.972838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.972838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.403096 (E_RNA)
where:
Base-Base interactions energy: -201.871
where: short stacking energy: -83.073
Base-Backbone interact. energy: -1.197
local terms energy: -108.335240
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -25.123
flat angles C4'-P-C4' energy: -19.327
flat angles P-C4'-P energy: -16.607
tors. eta vs tors. theta energy: -23.101
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -285.909097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.909097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.727199 (E_RNA)
where:
Base-Base interactions energy: -185.276
where: short stacking energy: -75.168
Base-Backbone interact. energy: 1.373
local terms energy: -104.823877
where:
bonds (distance) C4'-P energy: -25.003
bonds (distance) P-C4' energy: -26.366
flat angles C4'-P-C4' energy: -19.218
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -16.811
Dist. restrs. and SS energy: 2.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -276.863618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.863618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.568187 (E_RNA)
where:
Base-Base interactions energy: -182.156
where: short stacking energy: -81.318
Base-Backbone interact. energy: 2.001
local terms energy: -102.413079
where:
bonds (distance) C4'-P energy: -19.280
bonds (distance) P-C4' energy: -22.600
flat angles C4'-P-C4' energy: -24.523
flat angles P-C4'-P energy: -16.297
tors. eta vs tors. theta energy: -19.713
Dist. restrs. and SS energy: 5.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -438.108103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.108103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.603127 (E_RNA)
where:
Base-Base interactions energy: -307.563
where: short stacking energy: -128.364
Base-Backbone interact. energy: -0.318
local terms energy: -132.721437
where:
bonds (distance) C4'-P energy: -20.888
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -28.788
flat angles P-C4'-P energy: -16.766
tors. eta vs tors. theta energy: -35.541
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -436.790118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.790118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.665794 (E_RNA)
where:
Base-Base interactions energy: -302.998
where: short stacking energy: -124.457
Base-Backbone interact. energy: -1.416
local terms energy: -134.251926
where:
bonds (distance) C4'-P energy: -25.778
bonds (distance) P-C4' energy: -30.792
flat angles C4'-P-C4' energy: -27.300
flat angles P-C4'-P energy: -17.007
tors. eta vs tors. theta energy: -33.375
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: 3, replica: 4
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -421.965921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.965921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.716433 (E_RNA)
where:
Base-Base interactions energy: -293.742
where: short stacking energy: -123.284
Base-Backbone interact. energy: -1.058
local terms energy: -128.916770
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -23.704
flat angles C4'-P-C4' energy: -30.180
flat angles P-C4'-P energy: -17.193
tors. eta vs tors. theta energy: -30.004
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -383.319399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.319399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.760669 (E_RNA)
where:
Base-Base interactions energy: -257.892
where: short stacking energy: -113.461
Base-Backbone interact. energy: 2.601
local terms energy: -133.469892
where:
bonds (distance) C4'-P energy: -23.938
bonds (distance) P-C4' energy: -28.791
flat angles C4'-P-C4' energy: -28.741
flat angles P-C4'-P energy: -25.544
tors. eta vs tors. theta energy: -26.456
Dist. restrs. and SS energy: 5.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -295.755910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.755910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.501651 (E_RNA)
where:
Base-Base interactions energy: -185.876
where: short stacking energy: -78.372
Base-Backbone interact. energy: -0.940
local terms energy: -109.789951
where:
bonds (distance) C4'-P energy: -26.377
bonds (distance) P-C4' energy: -26.862
flat angles C4'-P-C4' energy: -22.233
flat angles P-C4'-P energy: -19.923
tors. eta vs tors. theta energy: -14.395
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -294.920086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.920086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.354424 (E_RNA)
where:
Base-Base interactions energy: -193.947
where: short stacking energy: -80.854
Base-Backbone interact. energy: 0.524
local terms energy: -103.931608
where:
bonds (distance) C4'-P energy: -24.885
bonds (distance) P-C4' energy: -20.975
flat angles C4'-P-C4' energy: -28.406
flat angles P-C4'-P energy: -15.331
tors. eta vs tors. theta energy: -14.335
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: 7, replica: 6
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -286.698090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.698090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.053776 (E_RNA)
where:
Base-Base interactions energy: -198.828
where: short stacking energy: -78.727
Base-Backbone interact. energy: 3.626
local terms energy: -94.852160
where:
bonds (distance) C4'-P energy: -19.802
bonds (distance) P-C4' energy: -24.757
flat angles C4'-P-C4' energy: -24.947
flat angles P-C4'-P energy: -8.513
tors. eta vs tors. theta energy: -16.833
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: 5
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -292.028069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.028069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.290289 (E_RNA)
where:
Base-Base interactions energy: -190.159
where: short stacking energy: -79.949
Base-Backbone interact. energy: -1.036
local terms energy: -106.170954
where:
bonds (distance) C4'-P energy: -20.288
bonds (distance) P-C4' energy: -24.336
flat angles C4'-P-C4' energy: -23.262
flat angles P-C4'-P energy: -19.599
tors. eta vs tors. theta energy: -18.686
Dist. restrs. and SS energy: 5.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -451.472476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.472476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.185055 (E_RNA)
where:
Base-Base interactions energy: -310.517
where: short stacking energy: -132.621
Base-Backbone interact. energy: -1.690
local terms energy: -140.977670
where:
bonds (distance) C4'-P energy: -22.985
bonds (distance) P-C4' energy: -29.091
flat angles C4'-P-C4' energy: -28.060
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: -42.169
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -429.844669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.844669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.615964 (E_RNA)
where:
Base-Base interactions energy: -299.103
where: short stacking energy: -129.077
Base-Backbone interact. energy: 0.448
local terms energy: -133.961557
where:
bonds (distance) C4'-P energy: -20.366
bonds (distance) P-C4' energy: -30.847
flat angles C4'-P-C4' energy: -32.617
flat angles P-C4'-P energy: -17.535
tors. eta vs tors. theta energy: -32.596
Dist. restrs. and SS energy: 2.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -422.360428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.360428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.450689 (E_RNA)
where:
Base-Base interactions energy: -307.290
where: short stacking energy: -121.736
Base-Backbone interact. energy: -0.298
local terms energy: -116.863590
where:
bonds (distance) C4'-P energy: -24.866
bonds (distance) P-C4' energy: -24.083
flat angles C4'-P-C4' energy: -22.422
flat angles P-C4'-P energy: -14.381
tors. eta vs tors. theta energy: -31.111
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -384.419254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.419254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.858000 (E_RNA)
where:
Base-Base interactions energy: -252.260
where: short stacking energy: -111.499
Base-Backbone interact. energy: -0.598
local terms energy: -133.000432
where:
bonds (distance) C4'-P energy: -27.782
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -27.774
flat angles P-C4'-P energy: -19.735
tors. eta vs tors. theta energy: -28.910
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: 5, replica: 8
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -295.372377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.372377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.466156 (E_RNA)
where:
Base-Base interactions energy: -190.424
where: short stacking energy: -75.864
Base-Backbone interact. energy: -0.863
local terms energy: -110.380855
where:
bonds (distance) C4'-P energy: -25.276
bonds (distance) P-C4' energy: -30.849
flat angles C4'-P-C4' energy: -22.269
flat angles P-C4'-P energy: -14.956
tors. eta vs tors. theta energy: -17.030
Dist. restrs. and SS energy: 6.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -282.956000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.956000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.520417 (E_RNA)
where:
Base-Base interactions energy: -174.127
where: short stacking energy: -70.014
Base-Backbone interact. energy: -1.294
local terms energy: -111.099514
where:
bonds (distance) C4'-P energy: -29.744
bonds (distance) P-C4' energy: -25.679
flat angles C4'-P-C4' energy: -24.215
flat angles P-C4'-P energy: -17.990
tors. eta vs tors. theta energy: -13.472
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: 7, replica: 7
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -277.923577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.923577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.497645 (E_RNA)
where:
Base-Base interactions energy: -177.590
where: short stacking energy: -68.797
Base-Backbone interact. energy: -1.546
local terms energy: -102.362309
where:
bonds (distance) C4'-P energy: -18.698
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -23.507
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -13.927
Dist. restrs. and SS energy: 3.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -281.805765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.805765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.257733 (E_RNA)
where:
Base-Base interactions energy: -182.502
where: short stacking energy: -77.951
Base-Backbone interact. energy: 1.623
local terms energy: -105.378146
where:
bonds (distance) C4'-P energy: -28.423
bonds (distance) P-C4' energy: -27.155
flat angles C4'-P-C4' energy: -20.559
flat angles P-C4'-P energy: -11.776
tors. eta vs tors. theta energy: -17.465
Dist. restrs. and SS energy: 4.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -447.104666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.104666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.379464 (E_RNA)
where:
Base-Base interactions energy: -312.029
where: short stacking energy: -131.613
Base-Backbone interact. energy: -1.503
local terms energy: -134.848227
where:
bonds (distance) C4'-P energy: -18.512
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -25.451
flat angles P-C4'-P energy: -18.648
tors. eta vs tors. theta energy: -41.929
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -440.796293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.796293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.514017 (E_RNA)
where:
Base-Base interactions energy: -304.508
where: short stacking energy: -129.432
Base-Backbone interact. energy: -0.916
local terms energy: -136.089454
where:
bonds (distance) C4'-P energy: -21.624
bonds (distance) P-C4' energy: -30.133
flat angles C4'-P-C4' energy: -27.018
flat angles P-C4'-P energy: -21.196
tors. eta vs tors. theta energy: -36.118
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -430.744893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.744893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.863571 (E_RNA)
where:
Base-Base interactions energy: -300.588
where: short stacking energy: -129.593
Base-Backbone interact. energy: -1.838
local terms energy: -130.437375
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -21.611
flat angles C4'-P-C4' energy: -27.424
flat angles P-C4'-P energy: -18.356
tors. eta vs tors. theta energy: -37.548
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: 4, replica: 1
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -386.608439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.608439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.042886 (E_RNA)
where:
Base-Base interactions energy: -261.080
where: short stacking energy: -114.665
Base-Backbone interact. energy: 0.975
local terms energy: -129.938513
where:
bonds (distance) C4'-P energy: -23.651
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -28.714
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -25.733
Dist. restrs. and SS energy: 3.434 (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: 8
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -334.099693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.099693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.112843 (E_RNA)
where:
Base-Base interactions energy: -210.615
where: short stacking energy: -97.112
Base-Backbone interact. energy: -1.034
local terms energy: -126.463519
where:
bonds (distance) C4'-P energy: -31.075
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -25.752
flat angles P-C4'-P energy: -16.971
tors. eta vs tors. theta energy: -26.994
Dist. restrs. and SS energy: 4.013 (S_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: 320
Temperature: 1.221429
Total energy: -306.639432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.639432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.574241 (E_RNA)
where:
Base-Base interactions energy: -202.134
where: short stacking energy: -95.176
Base-Backbone interact. energy: 3.047
local terms energy: -109.486698
where:
bonds (distance) C4'-P energy: -21.239
bonds (distance) P-C4' energy: -22.386
flat angles C4'-P-C4' energy: -25.932
flat angles P-C4'-P energy: -12.168
tors. eta vs tors. theta energy: -27.762
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -278.324743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.324743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.391876 (E_RNA)
where:
Base-Base interactions energy: -196.161
where: short stacking energy: -83.914
Base-Backbone interact. energy: -0.558
local terms energy: -85.673220
where:
bonds (distance) C4'-P energy: -16.561
bonds (distance) P-C4' energy: -20.133
flat angles C4'-P-C4' energy: -22.869
flat angles P-C4'-P energy: -11.196
tors. eta vs tors. theta energy: -14.914
Dist. restrs. and SS energy: 4.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -266.687000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.687000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.241293 (E_RNA)
where:
Base-Base interactions energy: -176.783
where: short stacking energy: -71.831
Base-Backbone interact. energy: 0.348
local terms energy: -94.806956
where:
bonds (distance) C4'-P energy: -22.699
bonds (distance) P-C4' energy: -18.896
flat angles C4'-P-C4' energy: -27.080
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -12.509
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: 1, replica: 3
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -431.242547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.242547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.003996 (E_RNA)
where:
Base-Base interactions energy: -293.372
where: short stacking energy: -125.129
Base-Backbone interact. energy: -1.611
local terms energy: -137.020173
where:
bonds (distance) C4'-P energy: -21.008
bonds (distance) P-C4' energy: -29.463
flat angles C4'-P-C4' energy: -34.027
flat angles P-C4'-P energy: -14.861
tors. eta vs tors. theta energy: -37.661
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -429.914727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.914727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.609241 (E_RNA)
where:
Base-Base interactions energy: -295.010
where: short stacking energy: -130.250
Base-Backbone interact. energy: -0.438
local terms energy: -136.160919
where:
bonds (distance) C4'-P energy: -28.587
bonds (distance) P-C4' energy: -23.986
flat angles C4'-P-C4' energy: -29.355
flat angles P-C4'-P energy: -16.599
tors. eta vs tors. theta energy: -37.635
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -425.754063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.754063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.942834 (E_RNA)
where:
Base-Base interactions energy: -300.954
where: short stacking energy: -131.229
Base-Backbone interact. energy: 0.755
local terms energy: -127.743275
where:
bonds (distance) C4'-P energy: -18.254
bonds (distance) P-C4' energy: -24.873
flat angles C4'-P-C4' energy: -31.432
flat angles P-C4'-P energy: -19.133
tors. eta vs tors. theta energy: -34.051
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -401.114841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.114841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.200286 (E_RNA)
where:
Base-Base interactions energy: -283.750
where: short stacking energy: -126.708
Base-Backbone interact. energy: -0.019
local terms energy: -121.430817
where:
bonds (distance) C4'-P energy: -18.551
bonds (distance) P-C4' energy: -26.018
flat angles C4'-P-C4' energy: -26.127
flat angles P-C4'-P energy: -20.779
tors. eta vs tors. theta energy: -29.956
Dist. restrs. and SS energy: 4.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -333.217566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.217566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.406697 (E_RNA)
where:
Base-Base interactions energy: -219.027
where: short stacking energy: -101.848
Base-Backbone interact. energy: -0.558
local terms energy: -116.821501
where:
bonds (distance) C4'-P energy: -18.630
bonds (distance) P-C4' energy: -31.063
flat angles C4'-P-C4' energy: -27.800
flat angles P-C4'-P energy: -13.412
tors. eta vs tors. theta energy: -25.915
Dist. restrs. and SS energy: 3.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -301.769518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.769518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.056981 (E_RNA)
where:
Base-Base interactions energy: -202.660
where: short stacking energy: -95.583
Base-Backbone interact. energy: -0.357
local terms energy: -105.040307
where:
bonds (distance) C4'-P energy: -21.843
bonds (distance) P-C4' energy: -28.400
flat angles C4'-P-C4' energy: -20.964
flat angles P-C4'-P energy: -12.303
tors. eta vs tors. theta energy: -21.531
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: 7, replica: 5
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -269.836317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.836317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.117116 (E_RNA)
where:
Base-Base interactions energy: -183.482
where: short stacking energy: -71.063
Base-Backbone interact. energy: -0.723
local terms energy: -87.912273
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -22.580
flat angles C4'-P-C4' energy: -19.179
flat angles P-C4'-P energy: -9.361
tors. eta vs tors. theta energy: -10.446
Dist. restrs. and SS energy: 2.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -260.741968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.741968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.631574 (E_RNA)
where:
Base-Base interactions energy: -182.157
where: short stacking energy: -78.474
Base-Backbone interact. energy: -0.628
local terms energy: -80.846320
where:
bonds (distance) C4'-P energy: -17.338
bonds (distance) P-C4' energy: -22.213
flat angles C4'-P-C4' energy: -11.333
flat angles P-C4'-P energy: -14.582
tors. eta vs tors. theta energy: -15.381
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: 1, replica: 3
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -427.947127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.947127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.226272 (E_RNA)
where:
Base-Base interactions energy: -291.429
where: short stacking energy: -117.186
Base-Backbone interact. energy: -2.394
local terms energy: -135.402935
where:
bonds (distance) C4'-P energy: -23.359
bonds (distance) P-C4' energy: -27.281
flat angles C4'-P-C4' energy: -27.381
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -36.099
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -453.721291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.721291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.288830 (E_RNA)
where:
Base-Base interactions energy: -315.967
where: short stacking energy: -128.901
Base-Backbone interact. energy: -0.498
local terms energy: -139.824606
where:
bonds (distance) C4'-P energy: -27.574
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -26.436
flat angles P-C4'-P energy: -18.236
tors. eta vs tors. theta energy: -40.421
Dist. restrs. and SS energy: 2.568 (S_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: 322
Temperature: 1.028571
Total energy: -423.569313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.569313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.256938 (E_RNA)
where:
Base-Base interactions energy: -293.076
where: short stacking energy: -123.476
Base-Backbone interact. energy: 5.590
local terms energy: -138.770281
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -31.182
flat angles P-C4'-P energy: -20.585
tors. eta vs tors. theta energy: -36.141
Dist. restrs. and SS energy: 2.688 (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: 1
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -401.624161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.624161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.426988 (E_RNA)
where:
Base-Base interactions energy: -271.528
where: short stacking energy: -127.069
Base-Backbone interact. energy: -0.082
local terms energy: -134.816844
where:
bonds (distance) C4'-P energy: -29.392
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -28.343
Dist. restrs. and SS energy: 4.803 (S_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: 322
Temperature: 1.157143
Total energy: -330.419365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.419365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.293286 (E_RNA)
where:
Base-Base interactions energy: -223.545
where: short stacking energy: -88.268
Base-Backbone interact. energy: 1.467
local terms energy: -110.214854
where:
bonds (distance) C4'-P energy: -24.478
bonds (distance) P-C4' energy: -23.671
flat angles C4'-P-C4' energy: -23.719
flat angles P-C4'-P energy: -18.991
tors. eta vs tors. theta energy: -19.355
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: 6, replica: 6
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -290.445334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.445334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.502742 (E_RNA)
where:
Base-Base interactions energy: -186.620
where: short stacking energy: -74.909
Base-Backbone interact. energy: 0.158
local terms energy: -107.586545
where:
bonds (distance) C4'-P energy: -28.753
bonds (distance) P-C4' energy: -21.953
flat angles C4'-P-C4' energy: -26.458
flat angles P-C4'-P energy: -17.599
tors. eta vs tors. theta energy: -12.823
Dist. restrs. and SS energy: 3.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -294.077257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.077257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.349919 (E_RNA)
where:
Base-Base interactions energy: -194.790
where: short stacking energy: -89.156
Base-Backbone interact. energy: 0.411
local terms energy: -103.970695
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -20.884
flat angles C4'-P-C4' energy: -25.530
flat angles P-C4'-P energy: -13.699
tors. eta vs tors. theta energy: -17.224
Dist. restrs. and SS energy: 4.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -272.825026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.825026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.339969 (E_RNA)
where:
Base-Base interactions energy: -179.474
where: short stacking energy: -75.917
Base-Backbone interact. energy: -0.558
local terms energy: -98.307892
where:
bonds (distance) C4'-P energy: -16.187
bonds (distance) P-C4' energy: -25.773
flat angles C4'-P-C4' energy: -22.484
flat angles P-C4'-P energy: -14.924
tors. eta vs tors. theta energy: -18.939
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: 1, replica: 3
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -447.800452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.800452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.276276 (E_RNA)
where:
Base-Base interactions energy: -306.790
where: short stacking energy: -119.594
Base-Backbone interact. energy: -0.822
local terms energy: -141.663668
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -32.284
flat angles C4'-P-C4' energy: -29.151
flat angles P-C4'-P energy: -17.761
tors. eta vs tors. theta energy: -35.112
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: 2, replica: 4
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -447.009052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.009052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.203300 (E_RNA)
where:
Base-Base interactions energy: -305.450
where: short stacking energy: -133.948
Base-Backbone interact. energy: -0.801
local terms energy: -142.952262
where:
bonds (distance) C4'-P energy: -26.813
bonds (distance) P-C4' energy: -26.249
flat angles C4'-P-C4' energy: -32.244
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -38.642
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -425.822850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.822850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.485375 (E_RNA)
where:
Base-Base interactions energy: -291.899
where: short stacking energy: -126.338
Base-Backbone interact. energy: -0.425
local terms energy: -136.161571
where:
bonds (distance) C4'-P energy: -29.548
bonds (distance) P-C4' energy: -32.296
flat angles C4'-P-C4' energy: -24.436
flat angles P-C4'-P energy: -14.545
tors. eta vs tors. theta energy: -35.337
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: 4, replica: 1
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -393.176724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.176724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.343826 (E_RNA)
where:
Base-Base interactions energy: -279.725
where: short stacking energy: -127.798
Base-Backbone interact. energy: -0.164
local terms energy: -117.455424
where:
bonds (distance) C4'-P energy: -21.773
bonds (distance) P-C4' energy: -23.482
flat angles C4'-P-C4' energy: -25.891
flat angles P-C4'-P energy: -14.072
tors. eta vs tors. theta energy: -32.238
Dist. restrs. and SS energy: 4.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -330.974792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.974792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.255048 (E_RNA)
where:
Base-Base interactions energy: -207.679
where: short stacking energy: -105.744
Base-Backbone interact. energy: -0.355
local terms energy: -126.220962
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -33.322
flat angles P-C4'-P energy: -13.635
tors. eta vs tors. theta energy: -24.700
Dist. restrs. and SS energy: 3.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -298.052334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.052334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.623445 (E_RNA)
where:
Base-Base interactions energy: -200.460
where: short stacking energy: -87.357
Base-Backbone interact. energy: 0.730
local terms energy: -104.892916
where:
bonds (distance) C4'-P energy: -14.054
bonds (distance) P-C4' energy: -28.109
flat angles C4'-P-C4' energy: -29.147
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -20.352
Dist. restrs. and SS energy: 6.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -265.776628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.776628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.518250 (E_RNA)
where:
Base-Base interactions energy: -183.046
where: short stacking energy: -74.976
Base-Backbone interact. energy: 0.005
local terms energy: -84.476883
where:
bonds (distance) C4'-P energy: -18.217
bonds (distance) P-C4' energy: -17.033
flat angles C4'-P-C4' energy: -25.196
flat angles P-C4'-P energy: -12.910
tors. eta vs tors. theta energy: -11.120
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: 8, replica: 5
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -304.547126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.547126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.115274 (E_RNA)
where:
Base-Base interactions energy: -203.165
where: short stacking energy: -84.253
Base-Backbone interact. energy: -2.334
local terms energy: -100.616820
where:
bonds (distance) C4'-P energy: -19.195
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -25.810
flat angles P-C4'-P energy: -14.964
tors. eta vs tors. theta energy: -15.458
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: 1, replica: 4
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -451.028770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.028770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.662699 (E_RNA)
where:
Base-Base interactions energy: -309.817
where: short stacking energy: -124.583
Base-Backbone interact. energy: -0.983
local terms energy: -143.863042
where:
bonds (distance) C4'-P energy: -26.915
bonds (distance) P-C4' energy: -32.265
flat angles C4'-P-C4' energy: -29.791
flat angles P-C4'-P energy: -19.740
tors. eta vs tors. theta energy: -35.152
Dist. restrs. and SS energy: 3.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -434.512782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.512782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.871997 (E_RNA)
where:
Base-Base interactions energy: -306.658
where: short stacking energy: -133.907
Base-Backbone interact. energy: -0.038
local terms energy: -130.175835
where:
bonds (distance) C4'-P energy: -17.530
bonds (distance) P-C4' energy: -29.316
flat angles C4'-P-C4' energy: -24.378
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -37.015
Dist. restrs. and SS energy: 2.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -423.530636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.530636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.544240 (E_RNA)
where:
Base-Base interactions energy: -299.025
where: short stacking energy: -118.535
Base-Backbone interact. energy: -0.986
local terms energy: -126.533212
where:
bonds (distance) C4'-P energy: -23.903
bonds (distance) P-C4' energy: -26.911
flat angles C4'-P-C4' energy: -22.823
flat angles P-C4'-P energy: -20.809
tors. eta vs tors. theta energy: -32.088
Dist. restrs. and SS energy: 3.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -401.681578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.681578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.126252 (E_RNA)
where:
Base-Base interactions energy: -273.709
where: short stacking energy: -113.536
Base-Backbone interact. energy: 0.934
local terms energy: -130.350996
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -27.151
flat angles C4'-P-C4' energy: -28.850
flat angles P-C4'-P energy: -23.212
tors. eta vs tors. theta energy: -26.033
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: 5, replica: 8
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -324.320116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.320116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.235164 (E_RNA)
where:
Base-Base interactions energy: -209.792
where: short stacking energy: -99.612
Base-Backbone interact. energy: 1.162
local terms energy: -118.605782
where:
bonds (distance) C4'-P energy: -19.910
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -28.075
flat angles P-C4'-P energy: -17.656
tors. eta vs tors. theta energy: -24.963
Dist. restrs. and SS energy: 2.915 (S_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: 324
Temperature: 1.221429
Total energy: -318.833220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.833220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.696605 (E_RNA)
where:
Base-Base interactions energy: -204.084
where: short stacking energy: -91.583
Base-Backbone interact. energy: -0.188
local terms energy: -117.425065
where:
bonds (distance) C4'-P energy: -20.524
bonds (distance) P-C4' energy: -33.053
flat angles C4'-P-C4' energy: -25.426
flat angles P-C4'-P energy: -13.007
tors. eta vs tors. theta energy: -25.415
Dist. restrs. and SS energy: 2.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -287.838612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.838612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.720769 (E_RNA)
where:
Base-Base interactions energy: -182.747
where: short stacking energy: -80.995
Base-Backbone interact. energy: -0.808
local terms energy: -107.165460
where:
bonds (distance) C4'-P energy: -19.450
bonds (distance) P-C4' energy: -27.721
flat angles C4'-P-C4' energy: -21.067
flat angles P-C4'-P energy: -17.224
tors. eta vs tors. theta energy: -21.705
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: 8, replica: 6
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -264.666345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.666345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.444215 (E_RNA)
where:
Base-Base interactions energy: -175.800
where: short stacking energy: -78.476
Base-Backbone interact. energy: -1.170
local terms energy: -90.474963
where:
bonds (distance) C4'-P energy: -15.243
bonds (distance) P-C4' energy: -19.115
flat angles C4'-P-C4' energy: -27.484
flat angles P-C4'-P energy: -14.397
tors. eta vs tors. theta energy: -14.236
Dist. restrs. and SS energy: 2.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -443.087694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.087694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.716360 (E_RNA)
where:
Base-Base interactions energy: -310.631
where: short stacking energy: -125.922
Base-Backbone interact. energy: 1.024
local terms energy: -136.561457
where:
bonds (distance) C4'-P energy: -27.891
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -26.801
flat angles P-C4'-P energy: -18.784
tors. eta vs tors. theta energy: -32.303
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -426.296773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.296773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.947730 (E_RNA)
where:
Base-Base interactions energy: -287.423
where: short stacking energy: -121.268
Base-Backbone interact. energy: -1.349
local terms energy: -140.175138
where:
bonds (distance) C4'-P energy: -23.686
bonds (distance) P-C4' energy: -25.676
flat angles C4'-P-C4' energy: -28.039
flat angles P-C4'-P energy: -22.804
tors. eta vs tors. theta energy: -39.970
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -438.566657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.566657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.227707 (E_RNA)
where:
Base-Base interactions energy: -302.898
where: short stacking energy: -127.153
Base-Backbone interact. energy: -0.601
local terms energy: -135.728853
where:
bonds (distance) C4'-P energy: -23.025
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -31.068
flat angles P-C4'-P energy: -17.367
tors. eta vs tors. theta energy: -35.922
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -375.096018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.096018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.669022 (E_RNA)
where:
Base-Base interactions energy: -262.557
where: short stacking energy: -106.842
Base-Backbone interact. energy: -0.343
local terms energy: -113.769406
where:
bonds (distance) C4'-P energy: -20.214
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -27.713
flat angles P-C4'-P energy: -14.652
tors. eta vs tors. theta energy: -21.400
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: 5, replica: 8
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -324.308633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.308633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.819264 (E_RNA)
where:
Base-Base interactions energy: -220.548
where: short stacking energy: -102.764
Base-Backbone interact. energy: -0.605
local terms energy: -106.666217
where:
bonds (distance) C4'-P energy: -20.120
bonds (distance) P-C4' energy: -30.364
flat angles C4'-P-C4' energy: -17.340
flat angles P-C4'-P energy: -16.979
tors. eta vs tors. theta energy: -21.863
Dist. restrs. and SS energy: 3.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -288.273467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.273467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.396116 (E_RNA)
where:
Base-Base interactions energy: -177.340
where: short stacking energy: -75.957
Base-Backbone interact. energy: -0.092
local terms energy: -116.963920
where:
bonds (distance) C4'-P energy: -25.933
bonds (distance) P-C4' energy: -21.928
flat angles C4'-P-C4' energy: -25.899
flat angles P-C4'-P energy: -21.675
tors. eta vs tors. theta energy: -21.529
Dist. restrs. and SS energy: 6.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -277.976323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.976323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.650810 (E_RNA)
where:
Base-Base interactions energy: -192.591
where: short stacking energy: -79.827
Base-Backbone interact. energy: 1.504
local terms energy: -87.563522
where:
bonds (distance) C4'-P energy: -20.394
bonds (distance) P-C4' energy: -18.251
flat angles C4'-P-C4' energy: -21.090
flat angles P-C4'-P energy: -11.742
tors. eta vs tors. theta energy: -16.087
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -276.659822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.659822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.659988 (E_RNA)
where:
Base-Base interactions energy: -184.479
where: short stacking energy: -71.274
Base-Backbone interact. energy: 1.438
local terms energy: -95.618666
where:
bonds (distance) C4'-P energy: -19.013
bonds (distance) P-C4' energy: -27.366
flat angles C4'-P-C4' energy: -21.796
flat angles P-C4'-P energy: -9.703
tors. eta vs tors. theta energy: -17.740
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: 1, replica: 4
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -449.156492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.156492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.971013 (E_RNA)
where:
Base-Base interactions energy: -323.022
where: short stacking energy: -130.484
Base-Backbone interact. energy: -1.083
local terms energy: -126.865527
where:
bonds (distance) C4'-P energy: -25.177
bonds (distance) P-C4' energy: -22.302
flat angles C4'-P-C4' energy: -26.585
flat angles P-C4'-P energy: -18.323
tors. eta vs tors. theta energy: -34.478
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: 2, replica: 2
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -418.493754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.493754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.191330 (E_RNA)
where:
Base-Base interactions energy: -289.077
where: short stacking energy: -113.737
Base-Backbone interact. energy: -0.542
local terms energy: -130.572157
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -27.048
flat angles C4'-P-C4' energy: -26.821
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -27.204
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -415.752765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.752765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.244307 (E_RNA)
where:
Base-Base interactions energy: -292.883
where: short stacking energy: -123.335
Base-Backbone interact. energy: -1.169
local terms energy: -123.192155
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -30.356
flat angles C4'-P-C4' energy: -22.478
flat angles P-C4'-P energy: -15.942
tors. eta vs tors. theta energy: -29.609
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: 4, replica: 1
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -388.030420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.030420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.041199 (E_RNA)
where:
Base-Base interactions energy: -256.520
where: short stacking energy: -111.280
Base-Backbone interact. energy: -0.601
local terms energy: -132.919977
where:
bonds (distance) C4'-P energy: -32.962
bonds (distance) P-C4' energy: -28.792
flat angles C4'-P-C4' energy: -24.646
flat angles P-C4'-P energy: -18.698
tors. eta vs tors. theta energy: -27.821
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -307.708831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.708831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.981588 (E_RNA)
where:
Base-Base interactions energy: -201.836
where: short stacking energy: -87.735
Base-Backbone interact. energy: 0.603
local terms energy: -108.749332
where:
bonds (distance) C4'-P energy: -22.358
bonds (distance) P-C4' energy: -29.728
flat angles C4'-P-C4' energy: -23.674
flat angles P-C4'-P energy: -13.721
tors. eta vs tors. theta energy: -19.269
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: 6, replica: 5
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -311.213893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.213893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.590147 (E_RNA)
where:
Base-Base interactions energy: -194.714
where: short stacking energy: -85.710
Base-Backbone interact. energy: -2.424
local terms energy: -117.452513
where:
bonds (distance) C4'-P energy: -20.136
bonds (distance) P-C4' energy: -28.537
flat angles C4'-P-C4' energy: -20.946
flat angles P-C4'-P energy: -21.393
tors. eta vs tors. theta energy: -26.440
Dist. restrs. and SS energy: 3.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -293.121039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.121039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.837548 (E_RNA)
where:
Base-Base interactions energy: -194.767
where: short stacking energy: -82.278
Base-Backbone interact. energy: -0.005
local terms energy: -99.536440
where:
bonds (distance) C4'-P energy: -20.753
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -23.792
flat angles P-C4'-P energy: -12.895
tors. eta vs tors. theta energy: -13.914
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -272.477618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.477618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.653954 (E_RNA)
where:
Base-Base interactions energy: -179.685
where: short stacking energy: -68.348
Base-Backbone interact. energy: 0.055
local terms energy: -95.024817
where:
bonds (distance) C4'-P energy: -23.031
bonds (distance) P-C4' energy: -21.814
flat angles C4'-P-C4' energy: -27.613
flat angles P-C4'-P energy: -10.217
tors. eta vs tors. theta energy: -12.351
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -464.873991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.873991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.104580 (E_RNA)
where:
Base-Base interactions energy: -322.446
where: short stacking energy: -129.327
Base-Backbone interact. energy: -1.070
local terms energy: -143.588335
where:
bonds (distance) C4'-P energy: -26.452
bonds (distance) P-C4' energy: -32.395
flat angles C4'-P-C4' energy: -29.621
flat angles P-C4'-P energy: -16.712
tors. eta vs tors. theta energy: -38.409
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: 2, replica: 2
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -427.257964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.257964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.457444 (E_RNA)
where:
Base-Base interactions energy: -297.436
where: short stacking energy: -125.497
Base-Backbone interact. energy: -2.255
local terms energy: -130.766430
where:
bonds (distance) C4'-P energy: -24.526
bonds (distance) P-C4' energy: -26.987
flat angles C4'-P-C4' energy: -27.505
flat angles P-C4'-P energy: -21.552
tors. eta vs tors. theta energy: -30.197
Dist. restrs. and SS energy: 3.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -424.631333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.631333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.212593 (E_RNA)
where:
Base-Base interactions energy: -289.459
where: short stacking energy: -123.641
Base-Backbone interact. energy: -0.577
local terms energy: -135.176624
where:
bonds (distance) C4'-P energy: -31.120
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -25.029
flat angles P-C4'-P energy: -20.620
tors. eta vs tors. theta energy: -31.753
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -410.497155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.497155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.469957 (E_RNA)
where:
Base-Base interactions energy: -281.872
where: short stacking energy: -107.649
Base-Backbone interact. energy: -1.311
local terms energy: -128.286663
where:
bonds (distance) C4'-P energy: -24.777
bonds (distance) P-C4' energy: -27.388
flat angles C4'-P-C4' energy: -21.535
flat angles P-C4'-P energy: -17.224
tors. eta vs tors. theta energy: -37.363
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: 5, replica: 8
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -336.176937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.176937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.007369 (E_RNA)
where:
Base-Base interactions energy: -224.417
where: short stacking energy: -107.139
Base-Backbone interact. energy: -0.515
local terms energy: -112.075614
where:
bonds (distance) C4'-P energy: -21.442
bonds (distance) P-C4' energy: -30.741
flat angles C4'-P-C4' energy: -21.910
flat angles P-C4'-P energy: -15.486
tors. eta vs tors. theta energy: -22.497
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: 5
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -304.444573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.444573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.190198 (E_RNA)
where:
Base-Base interactions energy: -199.252
where: short stacking energy: -83.359
Base-Backbone interact. energy: 1.708
local terms energy: -109.645936
where:
bonds (distance) C4'-P energy: -29.072
bonds (distance) P-C4' energy: -25.499
flat angles C4'-P-C4' energy: -18.520
flat angles P-C4'-P energy: -18.859
tors. eta vs tors. theta energy: -17.697
Dist. restrs. and SS energy: 2.746 (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: 6
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -266.476703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.476703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.797684 (E_RNA)
where:
Base-Base interactions energy: -175.774
where: short stacking energy: -85.678
Base-Backbone interact. energy: -0.452
local terms energy: -93.572082
where:
bonds (distance) C4'-P energy: -22.354
bonds (distance) P-C4' energy: -24.888
flat angles C4'-P-C4' energy: -25.214
flat angles P-C4'-P energy: -11.451
tors. eta vs tors. theta energy: -9.665
Dist. restrs. and SS energy: 3.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -285.040763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.040763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.878208 (E_RNA)
where:
Base-Base interactions energy: -188.126
where: short stacking energy: -76.702
Base-Backbone interact. energy: -0.353
local terms energy: -98.399371
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -21.224
flat angles C4'-P-C4' energy: -24.828
flat angles P-C4'-P energy: -11.951
tors. eta vs tors. theta energy: -14.931
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: 1, replica: 2
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -437.156211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.156211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.436439 (E_RNA)
where:
Base-Base interactions energy: -309.900
where: short stacking energy: -132.805
Base-Backbone interact. energy: -1.109
local terms energy: -130.427477
where:
bonds (distance) C4'-P energy: -18.412
bonds (distance) P-C4' energy: -23.487
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -33.130
Dist. restrs. and SS energy: 4.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -433.422037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.422037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.620659 (E_RNA)
where:
Base-Base interactions energy: -309.478
where: short stacking energy: -132.733
Base-Backbone interact. energy: -0.900
local terms energy: -126.243230
where:
bonds (distance) C4'-P energy: -24.627
bonds (distance) P-C4' energy: -25.101
flat angles C4'-P-C4' energy: -28.314
flat angles P-C4'-P energy: -15.733
tors. eta vs tors. theta energy: -32.469
Dist. restrs. and SS energy: 3.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -398.254935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.254935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.014127 (E_RNA)
where:
Base-Base interactions energy: -271.569
where: short stacking energy: -111.999
Base-Backbone interact. energy: -0.168
local terms energy: -127.276468
where:
bonds (distance) C4'-P energy: -23.524
bonds (distance) P-C4' energy: -25.118
flat angles C4'-P-C4' energy: -29.226
flat angles P-C4'-P energy: -21.574
tors. eta vs tors. theta energy: -27.835
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -393.184810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.184810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.196811 (E_RNA)
where:
Base-Base interactions energy: -284.836
where: short stacking energy: -110.907
Base-Backbone interact. energy: -0.444
local terms energy: -108.917110
where:
bonds (distance) C4'-P energy: -15.072
bonds (distance) P-C4' energy: -22.617
flat angles C4'-P-C4' energy: -22.700
flat angles P-C4'-P energy: -20.220
tors. eta vs tors. theta energy: -28.308
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: 5, replica: 5
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -330.481847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.481847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.360354 (E_RNA)
where:
Base-Base interactions energy: -228.225
where: short stacking energy: -92.336
Base-Backbone interact. energy: 4.016
local terms energy: -108.151353
where:
bonds (distance) C4'-P energy: -24.390
bonds (distance) P-C4' energy: -18.458
flat angles C4'-P-C4' energy: -26.329
flat angles P-C4'-P energy: -17.388
tors. eta vs tors. theta energy: -21.587
Dist. restrs. and SS energy: 1.879 (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: 8
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -325.084908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.084908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.697404 (E_RNA)
where:
Base-Base interactions energy: -212.257
where: short stacking energy: -92.510
Base-Backbone interact. energy: -0.581
local terms energy: -115.859409
where:
bonds (distance) C4'-P energy: -25.466
bonds (distance) P-C4' energy: -26.794
flat angles C4'-P-C4' energy: -24.874
flat angles P-C4'-P energy: -12.885
tors. eta vs tors. theta energy: -25.840
Dist. restrs. and SS energy: 3.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -314.630679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.630679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.319701 (E_RNA)
where:
Base-Base interactions energy: -202.098
where: short stacking energy: -89.415
Base-Backbone interact. energy: 0.039
local terms energy: -114.260816
where:
bonds (distance) C4'-P energy: -22.249
bonds (distance) P-C4' energy: -24.118
flat angles C4'-P-C4' energy: -28.713
flat angles P-C4'-P energy: -17.794
tors. eta vs tors. theta energy: -21.387
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: 8, replica: 6
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -254.304926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.304926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.608910 (E_RNA)
where:
Base-Base interactions energy: -163.131
where: short stacking energy: -63.056
Base-Backbone interact. energy: -0.415
local terms energy: -92.062918
where:
bonds (distance) C4'-P energy: -20.677
bonds (distance) P-C4' energy: -23.580
flat angles C4'-P-C4' energy: -20.358
flat angles P-C4'-P energy: -16.297
tors. eta vs tors. theta energy: -11.151
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: 1, replica: 2
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -440.725971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.725971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.466477 (E_RNA)
where:
Base-Base interactions energy: -307.679
where: short stacking energy: -123.330
Base-Backbone interact. energy: -1.621
local terms energy: -134.166487
where:
bonds (distance) C4'-P energy: -29.238
bonds (distance) P-C4' energy: -29.146
flat angles C4'-P-C4' energy: -20.672
flat angles P-C4'-P energy: -18.258
tors. eta vs tors. theta energy: -36.852
Dist. restrs. and SS energy: 2.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -437.558622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.558622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.119350 (E_RNA)
where:
Base-Base interactions energy: -308.118
where: short stacking energy: -125.770
Base-Backbone interact. energy: -0.298
local terms energy: -131.702621
where:
bonds (distance) C4'-P energy: -27.597
bonds (distance) P-C4' energy: -25.621
flat angles C4'-P-C4' energy: -26.879
flat angles P-C4'-P energy: -17.969
tors. eta vs tors. theta energy: -33.637
Dist. restrs. and SS energy: 2.561 (S_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: 329
Temperature: 1.028571
Total energy: -396.201964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.201964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.771554 (E_RNA)
where:
Base-Base interactions energy: -265.800
where: short stacking energy: -111.109
Base-Backbone interact. energy: -1.442
local terms energy: -129.528937
where:
bonds (distance) C4'-P energy: -26.820
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -25.383
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -27.290
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: 1
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -412.629083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.629083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.694937 (E_RNA)
where:
Base-Base interactions energy: -278.454
where: short stacking energy: -123.650
Base-Backbone interact. energy: -1.565
local terms energy: -133.675948
where:
bonds (distance) C4'-P energy: -28.311
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -29.412
flat angles P-C4'-P energy: -17.370
tors. eta vs tors. theta energy: -30.261
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -338.814839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.814839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.711460 (E_RNA)
where:
Base-Base interactions energy: -224.843
where: short stacking energy: -84.321
Base-Backbone interact. energy: -0.657
local terms energy: -116.211306
where:
bonds (distance) C4'-P energy: -26.042
bonds (distance) P-C4' energy: -22.606
flat angles C4'-P-C4' energy: -21.284
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -22.705
Dist. restrs. and SS energy: 2.897 (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: 8
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -305.155622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.155622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.003838 (E_RNA)
where:
Base-Base interactions energy: -193.439
where: short stacking energy: -82.766
Base-Backbone interact. energy: -0.103
local terms energy: -114.461101
where:
bonds (distance) C4'-P energy: -24.460
bonds (distance) P-C4' energy: -30.555
flat angles C4'-P-C4' energy: -25.911
flat angles P-C4'-P energy: -14.762
tors. eta vs tors. theta energy: -18.774
Dist. restrs. and SS energy: 2.848 (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: 7
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -275.126253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.126253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.581992 (E_RNA)
where:
Base-Base interactions energy: -179.406
where: short stacking energy: -72.010
Base-Backbone interact. energy: -0.621
local terms energy: -97.554364
where:
bonds (distance) C4'-P energy: -21.804
bonds (distance) P-C4' energy: -21.983
flat angles C4'-P-C4' energy: -28.936
flat angles P-C4'-P energy: -8.231
tors. eta vs tors. theta energy: -16.601
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: 8, replica: 6
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -263.071256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.071256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.141796 (E_RNA)
where:
Base-Base interactions energy: -172.770
where: short stacking energy: -71.418
Base-Backbone interact. energy: -0.402
local terms energy: -92.970222
where:
bonds (distance) C4'-P energy: -16.196
bonds (distance) P-C4' energy: -24.015
flat angles C4'-P-C4' energy: -21.418
flat angles P-C4'-P energy: -14.124
tors. eta vs tors. theta energy: -17.218
Dist. restrs. and SS energy: 3.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -445.205469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.205469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.717703 (E_RNA)
where:
Base-Base interactions energy: -301.027
where: short stacking energy: -125.350
Base-Backbone interact. energy: -0.628
local terms energy: -146.062029
where:
bonds (distance) C4'-P energy: -30.236
bonds (distance) P-C4' energy: -27.277
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -25.271
tors. eta vs tors. theta energy: -34.989
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: 2, replica: 4
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -436.665430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.665430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.707145 (E_RNA)
where:
Base-Base interactions energy: -301.943
where: short stacking energy: -122.836
Base-Backbone interact. energy: -0.213
local terms energy: -137.551024
where:
bonds (distance) C4'-P energy: -27.434
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -28.606
flat angles P-C4'-P energy: -16.452
tors. eta vs tors. theta energy: -35.465
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: 3, replica: 1
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -416.669396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.669396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.073348 (E_RNA)
where:
Base-Base interactions energy: -289.615
where: short stacking energy: -126.870
Base-Backbone interact. energy: -0.491
local terms energy: -127.967281
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -25.427
flat angles C4'-P-C4' energy: -27.593
flat angles P-C4'-P energy: -19.185
tors. eta vs tors. theta energy: -30.451
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: 4, replica: 3
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -404.759929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.759929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.210794 (E_RNA)
where:
Base-Base interactions energy: -288.310
where: short stacking energy: -120.048
Base-Backbone interact. energy: -0.472
local terms energy: -116.428474
where:
bonds (distance) C4'-P energy: -20.900
bonds (distance) P-C4' energy: -26.193
flat angles C4'-P-C4' energy: -24.093
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -28.688
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -309.649097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.649097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.939103 (E_RNA)
where:
Base-Base interactions energy: -202.091
where: short stacking energy: -102.219
Base-Backbone interact. energy: -0.850
local terms energy: -108.998510
where:
bonds (distance) C4'-P energy: -19.214
bonds (distance) P-C4' energy: -26.880
flat angles C4'-P-C4' energy: -25.428
flat angles P-C4'-P energy: -17.095
tors. eta vs tors. theta energy: -20.382
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -314.327698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.327698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.733732 (E_RNA)
where:
Base-Base interactions energy: -203.881
where: short stacking energy: -97.324
Base-Backbone interact. energy: -0.243
local terms energy: -110.608828
where:
bonds (distance) C4'-P energy: -22.030
bonds (distance) P-C4' energy: -24.200
flat angles C4'-P-C4' energy: -25.946
flat angles P-C4'-P energy: -14.104
tors. eta vs tors. theta energy: -24.329
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -258.123352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.123352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.626371 (E_RNA)
where:
Base-Base interactions energy: -173.048
where: short stacking energy: -72.073
Base-Backbone interact. energy: -0.240
local terms energy: -86.877198
where:
bonds (distance) C4'-P energy: -15.374
bonds (distance) P-C4' energy: -26.113
flat angles C4'-P-C4' energy: -23.616
flat angles P-C4'-P energy: -14.568
tors. eta vs tors. theta energy: -7.207
Dist. restrs. and SS energy: 1.503 (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: 7
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -267.449080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.449080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.184949 (E_RNA)
where:
Base-Base interactions energy: -185.956
where: short stacking energy: -75.382
Base-Backbone interact. energy: 0.345
local terms energy: -83.574235
where:
bonds (distance) C4'-P energy: -14.962
bonds (distance) P-C4' energy: -23.745
flat angles C4'-P-C4' energy: -17.891
flat angles P-C4'-P energy: -18.071
tors. eta vs tors. theta energy: -8.906
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -458.580285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.580285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.884639 (E_RNA)
where:
Base-Base interactions energy: -320.977
where: short stacking energy: -136.245
Base-Backbone interact. energy: -0.695
local terms energy: -139.212289
where:
bonds (distance) C4'-P energy: -24.660
bonds (distance) P-C4' energy: -25.639
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -35.067
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -436.416735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.416735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.447738 (E_RNA)
where:
Base-Base interactions energy: -305.745
where: short stacking energy: -123.487
Base-Backbone interact. energy: -1.095
local terms energy: -132.606929
where:
bonds (distance) C4'-P energy: -27.318
bonds (distance) P-C4' energy: -24.426
flat angles C4'-P-C4' energy: -28.142
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -30.878
Dist. restrs. and SS energy: 3.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -396.539201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.539201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.365143 (E_RNA)
where:
Base-Base interactions energy: -274.521
where: short stacking energy: -121.169
Base-Backbone interact. energy: 0.435
local terms energy: -126.279626
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -28.962
flat angles C4'-P-C4' energy: -28.553
flat angles P-C4'-P energy: -17.092
tors. eta vs tors. theta energy: -25.938
Dist. restrs. and SS energy: 3.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -388.595989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.595989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.160684 (E_RNA)
where:
Base-Base interactions energy: -273.281
where: short stacking energy: -100.909
Base-Backbone interact. energy: -3.851
local terms energy: -113.029242
where:
bonds (distance) C4'-P energy: -19.326
bonds (distance) P-C4' energy: -23.049
flat angles C4'-P-C4' energy: -28.050
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -23.816
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: 5, replica: 8
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -304.215614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.215614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.564834 (E_RNA)
where:
Base-Base interactions energy: -203.325
where: short stacking energy: -92.660
Base-Backbone interact. energy: -0.361
local terms energy: -102.878734
where:
bonds (distance) C4'-P energy: -22.165
bonds (distance) P-C4' energy: -18.494
flat angles C4'-P-C4' energy: -27.957
flat angles P-C4'-P energy: -12.884
tors. eta vs tors. theta energy: -21.378
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: 6, replica: 5
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -279.063144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.063144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.864622 (E_RNA)
where:
Base-Base interactions energy: -187.813
where: short stacking energy: -79.796
Base-Backbone interact. energy: -1.023
local terms energy: -92.028883
where:
bonds (distance) C4'-P energy: -23.379
bonds (distance) P-C4' energy: -21.251
flat angles C4'-P-C4' energy: -17.369
flat angles P-C4'-P energy: -14.441
tors. eta vs tors. theta energy: -15.588
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: 7, replica: 6
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -268.638900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.638900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.800036 (E_RNA)
where:
Base-Base interactions energy: -168.719
where: short stacking energy: -76.497
Base-Backbone interact. energy: 0.302
local terms energy: -103.382696
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -24.575
flat angles C4'-P-C4' energy: -20.790
flat angles P-C4'-P energy: -16.822
tors. eta vs tors. theta energy: -14.658
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -255.924305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.924305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.625327 (E_RNA)
where:
Base-Base interactions energy: -163.835
where: short stacking energy: -66.817
Base-Backbone interact. energy: 0.717
local terms energy: -94.507209
where:
bonds (distance) C4'-P energy: -19.952
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -27.664
flat angles P-C4'-P energy: -19.439
tors. eta vs tors. theta energy: -7.400
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -459.793183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.793183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.431966 (E_RNA)
where:
Base-Base interactions energy: -316.915
where: short stacking energy: -128.352
Base-Backbone interact. energy: -2.727
local terms energy: -141.789822
where:
bonds (distance) C4'-P energy: -30.534
bonds (distance) P-C4' energy: -27.580
flat angles C4'-P-C4' energy: -29.557
flat angles P-C4'-P energy: -22.749
tors. eta vs tors. theta energy: -31.370
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: 2, replica: 4
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -431.068614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.068614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.492320 (E_RNA)
where:
Base-Base interactions energy: -300.265
where: short stacking energy: -135.166
Base-Backbone interact. energy: -0.378
local terms energy: -132.849570
where:
bonds (distance) C4'-P energy: -30.020
bonds (distance) P-C4' energy: -26.936
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -15.544
tors. eta vs tors. theta energy: -29.652
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: 3, replica: 3
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -390.753898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.753898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.472146 (E_RNA)
where:
Base-Base interactions energy: -273.252
where: short stacking energy: -109.579
Base-Backbone interact. energy: -1.062
local terms energy: -120.158994
where:
bonds (distance) C4'-P energy: -26.236
bonds (distance) P-C4' energy: -30.390
flat angles C4'-P-C4' energy: -29.094
flat angles P-C4'-P energy: -9.804
tors. eta vs tors. theta energy: -24.636
Dist. restrs. and SS energy: 3.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -398.685711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.685711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.169293 (E_RNA)
where:
Base-Base interactions energy: -278.606
where: short stacking energy: -105.409
Base-Backbone interact. energy: -0.263
local terms energy: -121.301188
where:
bonds (distance) C4'-P energy: -23.240
bonds (distance) P-C4' energy: -27.648
flat angles C4'-P-C4' energy: -23.368
flat angles P-C4'-P energy: -19.217
tors. eta vs tors. theta energy: -27.827
Dist. restrs. and SS energy: 1.484 (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: 5
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -327.651855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.651855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.073547 (E_RNA)
where:
Base-Base interactions energy: -211.687
where: short stacking energy: -96.627
Base-Backbone interact. energy: -0.158
local terms energy: -118.229259
where:
bonds (distance) C4'-P energy: -26.836
bonds (distance) P-C4' energy: -23.701
flat angles C4'-P-C4' energy: -28.265
flat angles P-C4'-P energy: -20.701
tors. eta vs tors. theta energy: -18.727
Dist. restrs. and SS energy: 2.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -290.697190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.697190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.947748 (E_RNA)
where:
Base-Base interactions energy: -177.442
where: short stacking energy: -65.211
Base-Backbone interact. energy: -0.275
local terms energy: -115.230850
where:
bonds (distance) C4'-P energy: -26.381
bonds (distance) P-C4' energy: -32.493
flat angles C4'-P-C4' energy: -21.444
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -12.780
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -249.098916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.098916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.571983 (E_RNA)
where:
Base-Base interactions energy: -161.639
where: short stacking energy: -73.554
Base-Backbone interact. energy: -1.027
local terms energy: -87.906005
where:
bonds (distance) C4'-P energy: -22.520
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -15.644
flat angles P-C4'-P energy: -11.643
tors. eta vs tors. theta energy: -7.883
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: 6
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -270.498488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.498488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.589880 (E_RNA)
where:
Base-Base interactions energy: -168.124
where: short stacking energy: -69.817
Base-Backbone interact. energy: -0.463
local terms energy: -104.002860
where:
bonds (distance) C4'-P energy: -30.149
bonds (distance) P-C4' energy: -27.127
flat angles C4'-P-C4' energy: -22.935
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -8.535
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -459.705312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.705312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.652345 (E_RNA)
where:
Base-Base interactions energy: -315.466
where: short stacking energy: -133.427
Base-Backbone interact. energy: -1.188
local terms energy: -144.998178
where:
bonds (distance) C4'-P energy: -26.994
bonds (distance) P-C4' energy: -30.190
flat angles C4'-P-C4' energy: -31.162
flat angles P-C4'-P energy: -19.890
tors. eta vs tors. theta energy: -36.762
Dist. restrs. and SS energy: 1.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -424.641357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.641357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.954845 (E_RNA)
where:
Base-Base interactions energy: -296.274
where: short stacking energy: -126.982
Base-Backbone interact. energy: 2.162
local terms energy: -132.843453
where:
bonds (distance) C4'-P energy: -22.774
bonds (distance) P-C4' energy: -29.672
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -17.142
tors. eta vs tors. theta energy: -33.871
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: 3, replica: 3
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -394.698838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.698838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.083839 (E_RNA)
where:
Base-Base interactions energy: -264.168
where: short stacking energy: -107.652
Base-Backbone interact. energy: -1.180
local terms energy: -133.735947
where:
bonds (distance) C4'-P energy: -31.754
bonds (distance) P-C4' energy: -22.541
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -19.474
tors. eta vs tors. theta energy: -30.254
Dist. restrs. and SS energy: 4.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -390.060000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.060000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.070557 (E_RNA)
where:
Base-Base interactions energy: -264.721
where: short stacking energy: -110.016
Base-Backbone interact. energy: -1.191
local terms energy: -127.158081
where:
bonds (distance) C4'-P energy: -23.209
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -23.714
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -29.431
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: 5, replica: 5
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -328.461635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.461635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.285168 (E_RNA)
where:
Base-Base interactions energy: -205.568
where: short stacking energy: -94.473
Base-Backbone interact. energy: -0.819
local terms energy: -124.898366
where:
bonds (distance) C4'-P energy: -33.214
bonds (distance) P-C4' energy: -31.488
flat angles C4'-P-C4' energy: -22.039
flat angles P-C4'-P energy: -13.630
tors. eta vs tors. theta energy: -24.528
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -279.905393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.905393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.697822 (E_RNA)
where:
Base-Base interactions energy: -184.523
where: short stacking energy: -76.965
Base-Backbone interact. energy: -0.491
local terms energy: -95.684462
where:
bonds (distance) C4'-P energy: -17.793
bonds (distance) P-C4' energy: -23.396
flat angles C4'-P-C4' energy: -24.492
flat angles P-C4'-P energy: -13.856
tors. eta vs tors. theta energy: -16.148
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -283.338944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.338944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.989219 (E_RNA)
where:
Base-Base interactions energy: -190.446
where: short stacking energy: -76.148
Base-Backbone interact. energy: -1.165
local terms energy: -94.378988
where:
bonds (distance) C4'-P energy: -22.163
bonds (distance) P-C4' energy: -27.355
flat angles C4'-P-C4' energy: -17.911
flat angles P-C4'-P energy: -15.104
tors. eta vs tors. theta energy: -11.846
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -282.749867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.749867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.989264 (E_RNA)
where:
Base-Base interactions energy: -178.282
where: short stacking energy: -77.317
Base-Backbone interact. energy: 2.000
local terms energy: -107.706974
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -24.607
flat angles C4'-P-C4' energy: -25.746
flat angles P-C4'-P energy: -13.056
tors. eta vs tors. theta energy: -17.956
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: 1, replica: 2
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -438.377055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.377055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.004744 (E_RNA)
where:
Base-Base interactions energy: -301.636
where: short stacking energy: -126.155
Base-Backbone interact. energy: -1.502
local terms energy: -137.866172
where:
bonds (distance) C4'-P energy: -22.592
bonds (distance) P-C4' energy: -28.779
flat angles C4'-P-C4' energy: -32.219
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -33.890
Dist. restrs. and SS energy: 2.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -450.761723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.761723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.098232 (E_RNA)
where:
Base-Base interactions energy: -303.744
where: short stacking energy: -132.333
Base-Backbone interact. energy: -2.297
local terms energy: -147.057147
where:
bonds (distance) C4'-P energy: -30.879
bonds (distance) P-C4' energy: -28.329
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -35.453
Dist. restrs. and SS energy: 2.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -403.147389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.147389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.424202 (E_RNA)
where:
Base-Base interactions energy: -268.065
where: short stacking energy: -111.730
Base-Backbone interact. energy: 0.377
local terms energy: -137.735904
where:
bonds (distance) C4'-P energy: -29.781
bonds (distance) P-C4' energy: -29.483
flat angles C4'-P-C4' energy: -28.756
flat angles P-C4'-P energy: -19.156
tors. eta vs tors. theta energy: -30.560
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -434.127154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.127154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.428988 (E_RNA)
where:
Base-Base interactions energy: -294.150
where: short stacking energy: -124.438
Base-Backbone interact. energy: -0.967
local terms energy: -141.312363
where:
bonds (distance) C4'-P energy: -30.202
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -30.068
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -30.808
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -302.551061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.551061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.540364 (E_RNA)
where:
Base-Base interactions energy: -200.691
where: short stacking energy: -88.905
Base-Backbone interact. energy: -0.454
local terms energy: -102.396017
where:
bonds (distance) C4'-P energy: -23.359
bonds (distance) P-C4' energy: -19.785
flat angles C4'-P-C4' energy: -27.239
flat angles P-C4'-P energy: -17.592
tors. eta vs tors. theta energy: -14.421
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -294.207194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.207194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.749661 (E_RNA)
where:
Base-Base interactions energy: -185.655
where: short stacking energy: -83.681
Base-Backbone interact. energy: -0.564
local terms energy: -109.529939
where:
bonds (distance) C4'-P energy: -21.503
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -26.931
flat angles P-C4'-P energy: -17.863
tors. eta vs tors. theta energy: -13.538
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: 7, replica: 8
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -289.461279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.461279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.311653 (E_RNA)
where:
Base-Base interactions energy: -208.167
where: short stacking energy: -86.000
Base-Backbone interact. energy: -0.458
local terms energy: -82.686345
where:
bonds (distance) C4'-P energy: -18.589
bonds (distance) P-C4' energy: -17.445
flat angles C4'-P-C4' energy: -17.276
flat angles P-C4'-P energy: -7.588
tors. eta vs tors. theta energy: -21.789
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -265.817959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.817959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.637791 (E_RNA)
where:
Base-Base interactions energy: -164.835
where: short stacking energy: -61.192
Base-Backbone interact. energy: -0.241
local terms energy: -101.561833
where:
bonds (distance) C4'-P energy: -21.084
bonds (distance) P-C4' energy: -31.596
flat angles C4'-P-C4' energy: -21.512
flat angles P-C4'-P energy: -18.308
tors. eta vs tors. theta energy: -9.062
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -437.245501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.245501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.242765 (E_RNA)
where:
Base-Base interactions energy: -298.713
where: short stacking energy: -120.619
Base-Backbone interact. energy: -1.657
local terms energy: -139.872591
where:
bonds (distance) C4'-P energy: -21.579
bonds (distance) P-C4' energy: -32.529
flat angles C4'-P-C4' energy: -25.288
flat angles P-C4'-P energy: -23.938
tors. eta vs tors. theta energy: -36.538
Dist. restrs. and SS energy: 2.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -434.919627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.919627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.772619 (E_RNA)
where:
Base-Base interactions energy: -302.659
where: short stacking energy: -136.195
Base-Backbone interact. energy: -1.122
local terms energy: -132.991913
where:
bonds (distance) C4'-P energy: -26.332
bonds (distance) P-C4' energy: -20.594
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -18.949
tors. eta vs tors. theta energy: -35.593
Dist. restrs. and SS energy: 1.853 (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: 1
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -402.389347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.389347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.187367 (E_RNA)
where:
Base-Base interactions energy: -279.089
where: short stacking energy: -109.608
Base-Backbone interact. energy: -0.428
local terms energy: -126.670039
where:
bonds (distance) C4'-P energy: -27.765
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -26.285
flat angles P-C4'-P energy: -13.735
tors. eta vs tors. theta energy: -30.221
Dist. restrs. and SS energy: 3.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -392.844144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.844144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.022412 (E_RNA)
where:
Base-Base interactions energy: -271.353
where: short stacking energy: -108.415
Base-Backbone interact. energy: -0.849
local terms energy: -122.821089
where:
bonds (distance) C4'-P energy: -19.041
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -24.476
flat angles P-C4'-P energy: -18.166
tors. eta vs tors. theta energy: -32.875
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: 5, replica: 7
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -305.592700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.592700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.677914 (E_RNA)
where:
Base-Base interactions energy: -209.219
where: short stacking energy: -97.422
Base-Backbone interact. energy: 3.616
local terms energy: -103.074762
where:
bonds (distance) C4'-P energy: -16.919
bonds (distance) P-C4' energy: -22.454
flat angles C4'-P-C4' energy: -24.486
flat angles P-C4'-P energy: -18.581
tors. eta vs tors. theta energy: -20.634
Dist. restrs. and SS energy: 3.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -279.912172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.912172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.100116 (E_RNA)
where:
Base-Base interactions energy: -174.800
where: short stacking energy: -77.852
Base-Backbone interact. energy: -0.634
local terms energy: -108.665363
where:
bonds (distance) C4'-P energy: -24.513
bonds (distance) P-C4' energy: -27.705
flat angles C4'-P-C4' energy: -24.012
flat angles P-C4'-P energy: -15.878
tors. eta vs tors. theta energy: -16.556
Dist. restrs. and SS energy: 4.188 (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: 335
Temperature: 1.285714
Total energy: -286.708822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.708822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.827421 (E_RNA)
where:
Base-Base interactions energy: -194.524
where: short stacking energy: -80.048
Base-Backbone interact. energy: 1.318
local terms energy: -96.621963
where:
bonds (distance) C4'-P energy: -24.201
bonds (distance) P-C4' energy: -17.838
flat angles C4'-P-C4' energy: -23.047
flat angles P-C4'-P energy: -12.513
tors. eta vs tors. theta energy: -19.022
Dist. restrs. and SS energy: 3.119 (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: 6
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -270.231518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.231518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.070944 (E_RNA)
where:
Base-Base interactions energy: -187.503
where: short stacking energy: -79.208
Base-Backbone interact. energy: 5.821
local terms energy: -94.388939
where:
bonds (distance) C4'-P energy: -23.515
bonds (distance) P-C4' energy: -18.917
flat angles C4'-P-C4' energy: -25.491
flat angles P-C4'-P energy: -13.127
tors. eta vs tors. theta energy: -13.338
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: 1, replica: 2
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -442.817382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.817382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.096984 (E_RNA)
where:
Base-Base interactions energy: -319.772
where: short stacking energy: -127.172
Base-Backbone interact. energy: -0.744
local terms energy: -125.581298
where:
bonds (distance) C4'-P energy: -20.068
bonds (distance) P-C4' energy: -28.093
flat angles C4'-P-C4' energy: -19.692
flat angles P-C4'-P energy: -21.548
tors. eta vs tors. theta energy: -36.180
Dist. restrs. and SS energy: 3.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -433.587696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.587696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.956099 (E_RNA)
where:
Base-Base interactions energy: -297.607
where: short stacking energy: -126.555
Base-Backbone interact. energy: 1.685
local terms energy: -140.034415
where:
bonds (distance) C4'-P energy: -28.911
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -21.575
tors. eta vs tors. theta energy: -35.060
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: 3, replica: 3
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -416.384639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.384639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.227955 (E_RNA)
where:
Base-Base interactions energy: -278.058
where: short stacking energy: -117.418
Base-Backbone interact. energy: -1.537
local terms energy: -142.633302
where:
bonds (distance) C4'-P energy: -31.328
bonds (distance) P-C4' energy: -26.606
flat angles C4'-P-C4' energy: -31.595
flat angles P-C4'-P energy: -18.888
tors. eta vs tors. theta energy: -34.216
Dist. restrs. and SS energy: 5.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -414.259423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.259423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.265323 (E_RNA)
where:
Base-Base interactions energy: -276.005
where: short stacking energy: -118.514
Base-Backbone interact. energy: -1.240
local terms energy: -144.020698
where:
bonds (distance) C4'-P energy: -30.558
bonds (distance) P-C4' energy: -24.348
flat angles C4'-P-C4' energy: -31.720
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -36.902
Dist. restrs. and SS energy: 7.006 (S_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: 336
Temperature: 1.157143
Total energy: -311.275981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.275981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.453082 (E_RNA)
where:
Base-Base interactions energy: -212.807
where: short stacking energy: -98.806
Base-Backbone interact. energy: 0.802
local terms energy: -102.447630
where:
bonds (distance) C4'-P energy: -13.007
bonds (distance) P-C4' energy: -25.545
flat angles C4'-P-C4' energy: -27.847
flat angles P-C4'-P energy: -20.040
tors. eta vs tors. theta energy: -16.008
Dist. restrs. and SS energy: 3.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -294.498708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.498708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.214056 (E_RNA)
where:
Base-Base interactions energy: -194.427
where: short stacking energy: -85.012
Base-Backbone interact. energy: -1.273
local terms energy: -105.514502
where:
bonds (distance) C4'-P energy: -24.842
bonds (distance) P-C4' energy: -16.048
flat angles C4'-P-C4' energy: -24.570
flat angles P-C4'-P energy: -22.366
tors. eta vs tors. theta energy: -17.689
Dist. restrs. and SS energy: 6.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -276.124593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.124593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.805777 (E_RNA)
where:
Base-Base interactions energy: -183.585
where: short stacking energy: -75.298
Base-Backbone interact. energy: 0.325
local terms energy: -99.545222
where:
bonds (distance) C4'-P energy: -27.031
bonds (distance) P-C4' energy: -27.513
flat angles C4'-P-C4' energy: -21.311
flat angles P-C4'-P energy: -18.630
tors. eta vs tors. theta energy: -5.060
Dist. restrs. and SS energy: 6.681 (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: 8
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -261.298204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.298204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.833699 (E_RNA)
where:
Base-Base interactions energy: -175.450
where: short stacking energy: -77.734
Base-Backbone interact. energy: 0.133
local terms energy: -89.516537
where:
bonds (distance) C4'-P energy: -23.653
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -11.511
flat angles P-C4'-P energy: -16.933
tors. eta vs tors. theta energy: -11.318
Dist. restrs. and SS energy: 3.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -446.110397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.110397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.392586 (E_RNA)
where:
Base-Base interactions energy: -313.361
where: short stacking energy: -135.077
Base-Backbone interact. energy: -1.016
local terms energy: -134.015759
where:
bonds (distance) C4'-P energy: -26.749
bonds (distance) P-C4' energy: -21.156
flat angles C4'-P-C4' energy: -27.799
flat angles P-C4'-P energy: -19.547
tors. eta vs tors. theta energy: -38.765
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: 2, replica: 4
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -449.011648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.011648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.015871 (E_RNA)
where:
Base-Base interactions energy: -309.912
where: short stacking energy: -133.694
Base-Backbone interact. energy: -1.321
local terms energy: -140.782918
where:
bonds (distance) C4'-P energy: -23.331
bonds (distance) P-C4' energy: -31.322
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -32.807
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: 3, replica: 3
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -401.895150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.895150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.723190 (E_RNA)
where:
Base-Base interactions energy: -271.871
where: short stacking energy: -109.976
Base-Backbone interact. energy: -0.125
local terms energy: -132.728019
where:
bonds (distance) C4'-P energy: -27.794
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -27.304
flat angles P-C4'-P energy: -19.432
tors. eta vs tors. theta energy: -29.803
Dist. restrs. and SS energy: 2.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -380.123369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.123369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.332089 (E_RNA)
where:
Base-Base interactions energy: -261.944
where: short stacking energy: -100.253
Base-Backbone interact. energy: -0.635
local terms energy: -128.449120
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -25.920
flat angles C4'-P-C4' energy: -29.125
flat angles P-C4'-P energy: -19.077
tors. eta vs tors. theta energy: -30.700
Dist. restrs. and SS energy: 9.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -303.210466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.210466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.148846 (E_RNA)
where:
Base-Base interactions energy: -195.092
where: short stacking energy: -90.220
Base-Backbone interact. energy: -1.014
local terms energy: -109.043544
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -23.055
flat angles C4'-P-C4' energy: -25.555
flat angles P-C4'-P energy: -18.318
tors. eta vs tors. theta energy: -17.426
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -311.843096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.843096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.440359 (E_RNA)
where:
Base-Base interactions energy: -198.025
where: short stacking energy: -89.728
Base-Backbone interact. energy: -1.849
local terms energy: -113.565442
where:
bonds (distance) C4'-P energy: -20.817
bonds (distance) P-C4' energy: -30.426
flat angles C4'-P-C4' energy: -26.383
flat angles P-C4'-P energy: -14.579
tors. eta vs tors. theta energy: -21.361
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: 7, replica: 6
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -274.567050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.567050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.385411 (E_RNA)
where:
Base-Base interactions energy: -178.527
where: short stacking energy: -73.073
Base-Backbone interact. energy: -1.039
local terms energy: -95.819873
where:
bonds (distance) C4'-P energy: -21.480
bonds (distance) P-C4' energy: -22.680
flat angles C4'-P-C4' energy: -23.019
flat angles P-C4'-P energy: -14.346
tors. eta vs tors. theta energy: -14.295
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: 8, replica: 8
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -261.440166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.440166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.322533 (E_RNA)
where:
Base-Base interactions energy: -174.646
where: short stacking energy: -74.830
Base-Backbone interact. energy: -0.238
local terms energy: -88.438607
where:
bonds (distance) C4'-P energy: -22.978
bonds (distance) P-C4' energy: -23.297
flat angles C4'-P-C4' energy: -24.524
flat angles P-C4'-P energy: -3.383
tors. eta vs tors. theta energy: -14.257
Dist. restrs. and SS energy: 1.882 (S_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: 338
Temperature: 0.900000
Total energy: -460.488841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.488841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.156680 (E_RNA)
where:
Base-Base interactions energy: -323.888
where: short stacking energy: -138.509
Base-Backbone interact. energy: -0.043
local terms energy: -138.225372
where:
bonds (distance) C4'-P energy: -27.597
bonds (distance) P-C4' energy: -28.453
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -16.970
tors. eta vs tors. theta energy: -35.777
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -443.413425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.413425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.439768 (E_RNA)
where:
Base-Base interactions energy: -307.595
where: short stacking energy: -128.764
Base-Backbone interact. energy: -1.453
local terms energy: -137.391572
where:
bonds (distance) C4'-P energy: -30.376
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -23.048
flat angles P-C4'-P energy: -20.617
tors. eta vs tors. theta energy: -37.842
Dist. restrs. and SS energy: 3.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -384.138191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.138191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.575962 (E_RNA)
where:
Base-Base interactions energy: -259.431
where: short stacking energy: -110.380
Base-Backbone interact. energy: -1.265
local terms energy: -131.880543
where:
bonds (distance) C4'-P energy: -26.262
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -16.617
tors. eta vs tors. theta energy: -29.064
Dist. restrs. and SS energy: 8.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -409.238686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.238686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.203588 (E_RNA)
where:
Base-Base interactions energy: -280.373
where: short stacking energy: -114.133
Base-Backbone interact. energy: -0.736
local terms energy: -133.094078
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -31.232
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -17.976
tors. eta vs tors. theta energy: -29.099
Dist. restrs. and SS energy: 4.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -325.988794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.988794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.917430 (E_RNA)
where:
Base-Base interactions energy: -213.226
where: short stacking energy: -91.691
Base-Backbone interact. energy: -0.607
local terms energy: -119.084548
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -31.003
flat angles C4'-P-C4' energy: -23.201
flat angles P-C4'-P energy: -13.916
tors. eta vs tors. theta energy: -26.291
Dist. restrs. and SS energy: 6.929 (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: 7
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -294.722807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.722807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.083777 (E_RNA)
where:
Base-Base interactions energy: -196.700
where: short stacking energy: -84.310
Base-Backbone interact. energy: 0.665
local terms energy: -99.048253
where:
bonds (distance) C4'-P energy: -17.838
bonds (distance) P-C4' energy: -23.854
flat angles C4'-P-C4' energy: -25.563
flat angles P-C4'-P energy: -17.038
tors. eta vs tors. theta energy: -14.756
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -276.826467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.826467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.398329 (E_RNA)
where:
Base-Base interactions energy: -175.906
where: short stacking energy: -67.182
Base-Backbone interact. energy: 0.713
local terms energy: -106.205375
where:
bonds (distance) C4'-P energy: -25.446
bonds (distance) P-C4' energy: -29.578
flat angles C4'-P-C4' energy: -28.483
flat angles P-C4'-P energy: -14.375
tors. eta vs tors. theta energy: -8.324
Dist. restrs. and SS energy: 4.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -265.865031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.865031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.600147 (E_RNA)
where:
Base-Base interactions energy: -179.311
where: short stacking energy: -73.631
Base-Backbone interact. energy: -0.068
local terms energy: -89.221006
where:
bonds (distance) C4'-P energy: -26.666
bonds (distance) P-C4' energy: -22.569
flat angles C4'-P-C4' energy: -22.942
flat angles P-C4'-P energy: -5.695
tors. eta vs tors. theta energy: -11.351
Dist. restrs. and SS energy: 2.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -451.070000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.070000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.804002 (E_RNA)
where:
Base-Base interactions energy: -312.294
where: short stacking energy: -142.723
Base-Backbone interact. energy: -0.111
local terms energy: -140.399397
where:
bonds (distance) C4'-P energy: -25.305
bonds (distance) P-C4' energy: -30.582
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -19.170
tors. eta vs tors. theta energy: -35.360
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: 2, replica: 4
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -429.482794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.482794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.481504 (E_RNA)
where:
Base-Base interactions energy: -304.020
where: short stacking energy: -121.479
Base-Backbone interact. energy: -0.998
local terms energy: -126.464264
where:
bonds (distance) C4'-P energy: -21.870
bonds (distance) P-C4' energy: -23.327
flat angles C4'-P-C4' energy: -27.238
flat angles P-C4'-P energy: -19.999
tors. eta vs tors. theta energy: -34.031
Dist. restrs. and SS energy: 1.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -391.539667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.539667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.617901 (E_RNA)
where:
Base-Base interactions energy: -271.451
where: short stacking energy: -117.588
Base-Backbone interact. energy: -1.280
local terms energy: -125.886806
where:
bonds (distance) C4'-P energy: -23.042
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -31.970
flat angles P-C4'-P energy: -14.822
tors. eta vs tors. theta energy: -27.293
Dist. restrs. and SS energy: 7.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -410.183393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.183393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.609458 (E_RNA)
where:
Base-Base interactions energy: -291.741
where: short stacking energy: -123.576
Base-Backbone interact. energy: -0.999
local terms energy: -122.869083
where:
bonds (distance) C4'-P energy: -23.039
bonds (distance) P-C4' energy: -20.575
flat angles C4'-P-C4' energy: -26.941
flat angles P-C4'-P energy: -16.075
tors. eta vs tors. theta energy: -36.239
Dist. restrs. and SS energy: 5.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -316.812600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.812600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.013471 (E_RNA)
where:
Base-Base interactions energy: -203.613
where: short stacking energy: -98.267
Base-Backbone interact. energy: -1.573
local terms energy: -112.828108
where:
bonds (distance) C4'-P energy: -24.596
bonds (distance) P-C4' energy: -23.538
flat angles C4'-P-C4' energy: -24.194
flat angles P-C4'-P energy: -18.119
tors. eta vs tors. theta energy: -22.381
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -283.904220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.904220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.420669 (E_RNA)
where:
Base-Base interactions energy: -195.463
where: short stacking energy: -90.461
Base-Backbone interact. energy: 0.073
local terms energy: -93.030715
where:
bonds (distance) C4'-P energy: -17.157
bonds (distance) P-C4' energy: -25.734
flat angles C4'-P-C4' energy: -20.869
flat angles P-C4'-P energy: -12.842
tors. eta vs tors. theta energy: -16.428
Dist. restrs. and SS energy: 4.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -279.662128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.662128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.532440 (E_RNA)
where:
Base-Base interactions energy: -193.054
where: short stacking energy: -83.988
Base-Backbone interact. energy: -0.290
local terms energy: -89.187478
where:
bonds (distance) C4'-P energy: -19.105
bonds (distance) P-C4' energy: -24.190
flat angles C4'-P-C4' energy: -26.997
flat angles P-C4'-P energy: -5.856
tors. eta vs tors. theta energy: -13.040
Dist. restrs. and SS energy: 2.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -269.237832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.237832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.407328 (E_RNA)
where:
Base-Base interactions energy: -178.537
where: short stacking energy: -68.584
Base-Backbone interact. energy: 0.320
local terms energy: -94.189869
where:
bonds (distance) C4'-P energy: -13.593
bonds (distance) P-C4' energy: -25.783
flat angles C4'-P-C4' energy: -22.079
flat angles P-C4'-P energy: -18.088
tors. eta vs tors. theta energy: -14.647
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: 1, replica: 4
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -446.436033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.436033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.360777 (E_RNA)
where:
Base-Base interactions energy: -305.532
where: short stacking energy: -122.062
Base-Backbone interact. energy: -2.354
local terms energy: -141.475149
where:
bonds (distance) C4'-P energy: -26.935
bonds (distance) P-C4' energy: -28.938
flat angles C4'-P-C4' energy: -27.197
flat angles P-C4'-P energy: -24.941
tors. eta vs tors. theta energy: -33.464
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: 2, replica: 2
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -440.381749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.381749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.312918 (E_RNA)
where:
Base-Base interactions energy: -301.704
where: short stacking energy: -137.655
Base-Backbone interact. energy: -0.539
local terms energy: -140.070721
where:
bonds (distance) C4'-P energy: -25.359
bonds (distance) P-C4' energy: -30.089
flat angles C4'-P-C4' energy: -28.660
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -36.628
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -414.646086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.646086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.640034 (E_RNA)
where:
Base-Base interactions energy: -282.629
where: short stacking energy: -115.530
Base-Backbone interact. energy: -0.627
local terms energy: -135.384147
where:
bonds (distance) C4'-P energy: -27.598
bonds (distance) P-C4' energy: -24.454
flat angles C4'-P-C4' energy: -30.855
flat angles P-C4'-P energy: -19.391
tors. eta vs tors. theta energy: -33.086
Dist. restrs. and SS energy: 3.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -384.813872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.813872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.726666 (E_RNA)
where:
Base-Base interactions energy: -266.890
where: short stacking energy: -112.574
Base-Backbone interact. energy: -0.673
local terms energy: -125.163177
where:
bonds (distance) C4'-P energy: -29.767
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -25.947
flat angles P-C4'-P energy: -14.689
tors. eta vs tors. theta energy: -28.908
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: 5, replica: 5
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -299.152464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.152464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.324012 (E_RNA)
where:
Base-Base interactions energy: -194.248
where: short stacking energy: -75.727
Base-Backbone interact. energy: -0.762
local terms energy: -105.314613
where:
bonds (distance) C4'-P energy: -28.942
bonds (distance) P-C4' energy: -18.620
flat angles C4'-P-C4' energy: -28.860
flat angles P-C4'-P energy: -17.210
tors. eta vs tors. theta energy: -11.684
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -300.891952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.891952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.806201 (E_RNA)
where:
Base-Base interactions energy: -198.465
where: short stacking energy: -84.998
Base-Backbone interact. energy: -1.704
local terms energy: -102.637273
where:
bonds (distance) C4'-P energy: -22.158
bonds (distance) P-C4' energy: -29.862
flat angles C4'-P-C4' energy: -21.906
flat angles P-C4'-P energy: -12.112
tors. eta vs tors. theta energy: -16.599
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -276.758046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.758046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.451081 (E_RNA)
where:
Base-Base interactions energy: -189.643
where: short stacking energy: -80.191
Base-Backbone interact. energy: -0.485
local terms energy: -95.333807
where:
bonds (distance) C4'-P energy: -20.560
bonds (distance) P-C4' energy: -23.637
flat angles C4'-P-C4' energy: -16.499
flat angles P-C4'-P energy: -17.871
tors. eta vs tors. theta energy: -16.767
Dist. restrs. and SS energy: 6.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -263.492839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.492839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.461326 (E_RNA)
where:
Base-Base interactions energy: -172.139
where: short stacking energy: -77.275
Base-Backbone interact. energy: -0.032
local terms energy: -97.222944
where:
bonds (distance) C4'-P energy: -26.385
bonds (distance) P-C4' energy: -21.191
flat angles C4'-P-C4' energy: -21.399
flat angles P-C4'-P energy: -16.263
tors. eta vs tors. theta energy: -11.984
Dist. restrs. and SS energy: 4.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -455.013098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.013098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.465476 (E_RNA)
where:
Base-Base interactions energy: -317.944
where: short stacking energy: -130.278
Base-Backbone interact. energy: -1.202
local terms energy: -138.319689
where:
bonds (distance) C4'-P energy: -24.240
bonds (distance) P-C4' energy: -28.407
flat angles C4'-P-C4' energy: -26.989
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -35.282
Dist. restrs. and SS energy: 2.452 (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: 2
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -449.061812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.061812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.993129 (E_RNA)
where:
Base-Base interactions energy: -310.202
where: short stacking energy: -132.447
Base-Backbone interact. energy: 0.379
local terms energy: -141.170172
where:
bonds (distance) C4'-P energy: -22.001
bonds (distance) P-C4' energy: -32.808
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -18.539
tors. eta vs tors. theta energy: -37.696
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -399.619042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.619042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.916858 (E_RNA)
where:
Base-Base interactions energy: -274.976
where: short stacking energy: -108.700
Base-Backbone interact. energy: -1.721
local terms energy: -125.219818
where:
bonds (distance) C4'-P energy: -26.285
bonds (distance) P-C4' energy: -27.254
flat angles C4'-P-C4' energy: -23.182
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: -30.227
Dist. restrs. and SS energy: 2.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -405.829254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.829254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.551108 (E_RNA)
where:
Base-Base interactions energy: -289.744
where: short stacking energy: -124.399
Base-Backbone interact. energy: 3.341
local terms energy: -125.148612
where:
bonds (distance) C4'-P energy: -24.734
bonds (distance) P-C4' energy: -32.196
flat angles C4'-P-C4' energy: -23.305
flat angles P-C4'-P energy: -14.909
tors. eta vs tors. theta energy: -30.005
Dist. restrs. and SS energy: 5.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -315.320882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.320882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.004758 (E_RNA)
where:
Base-Base interactions energy: -210.849
where: short stacking energy: -97.162
Base-Backbone interact. energy: -1.055
local terms energy: -107.100184
where:
bonds (distance) C4'-P energy: -19.513
bonds (distance) P-C4' energy: -24.729
flat angles C4'-P-C4' energy: -23.451
flat angles P-C4'-P energy: -15.530
tors. eta vs tors. theta energy: -23.878
Dist. restrs. and SS energy: 3.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -302.088762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.088762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.644123 (E_RNA)
where:
Base-Base interactions energy: -206.787
where: short stacking energy: -82.691
Base-Backbone interact. energy: -0.979
local terms energy: -95.877450
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -29.597
flat angles C4'-P-C4' energy: -16.589
flat angles P-C4'-P energy: -11.128
tors. eta vs tors. theta energy: -14.139
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -274.795208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.795208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.669546 (E_RNA)
where:
Base-Base interactions energy: -169.561
where: short stacking energy: -76.582
Base-Backbone interact. energy: -1.024
local terms energy: -105.084367
where:
bonds (distance) C4'-P energy: -21.169
bonds (distance) P-C4' energy: -30.441
flat angles C4'-P-C4' energy: -20.499
flat angles P-C4'-P energy: -19.227
tors. eta vs tors. theta energy: -13.749
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -257.885401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.885401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.182772 (E_RNA)
where:
Base-Base interactions energy: -160.028
where: short stacking energy: -66.541
Base-Backbone interact. energy: -0.314
local terms energy: -98.840912
where:
bonds (distance) C4'-P energy: -26.261
bonds (distance) P-C4' energy: -23.855
flat angles C4'-P-C4' energy: -27.204
flat angles P-C4'-P energy: -15.427
tors. eta vs tors. theta energy: -6.094
Dist. restrs. and SS energy: 1.297 (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: 2
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -453.913862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.913862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.772777 (E_RNA)
where:
Base-Base interactions energy: -309.093
where: short stacking energy: -134.316
Base-Backbone interact. energy: 0.256
local terms energy: -146.936029
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -32.792
flat angles C4'-P-C4' energy: -30.186
flat angles P-C4'-P energy: -20.149
tors. eta vs tors. theta energy: -38.549
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: 2, replica: 4
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -442.002377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.002377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.354868 (E_RNA)
where:
Base-Base interactions energy: -308.731
where: short stacking energy: -134.963
Base-Backbone interact. energy: -0.368
local terms energy: -135.255757
where:
bonds (distance) C4'-P energy: -27.301
bonds (distance) P-C4' energy: -22.918
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -33.984
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -424.589513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.589513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.662760 (E_RNA)
where:
Base-Base interactions energy: -293.049
where: short stacking energy: -113.992
Base-Backbone interact. energy: 1.086
local terms energy: -139.699833
where:
bonds (distance) C4'-P energy: -26.426
bonds (distance) P-C4' energy: -26.999
flat angles C4'-P-C4' energy: -28.090
flat angles P-C4'-P energy: -24.387
tors. eta vs tors. theta energy: -33.798
Dist. restrs. and SS energy: 7.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -377.570018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.570018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.862985 (E_RNA)
where:
Base-Base interactions energy: -269.238
where: short stacking energy: -102.635
Base-Backbone interact. energy: -0.731
local terms energy: -110.894048
where:
bonds (distance) C4'-P energy: -18.012
bonds (distance) P-C4' energy: -25.666
flat angles C4'-P-C4' energy: -26.034
flat angles P-C4'-P energy: -17.841
tors. eta vs tors. theta energy: -23.341
Dist. restrs. and SS energy: 3.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -335.158727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.158727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.490504 (E_RNA)
where:
Base-Base interactions energy: -213.446
where: short stacking energy: -84.385
Base-Backbone interact. energy: -0.499
local terms energy: -123.544886
where:
bonds (distance) C4'-P energy: -25.865
bonds (distance) P-C4' energy: -29.362
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -17.667
tors. eta vs tors. theta energy: -20.045
Dist. restrs. and SS energy: 2.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -293.385617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.385617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.720262 (E_RNA)
where:
Base-Base interactions energy: -194.233
where: short stacking energy: -81.251
Base-Backbone interact. energy: -0.585
local terms energy: -101.902092
where:
bonds (distance) C4'-P energy: -24.323
bonds (distance) P-C4' energy: -27.995
flat angles C4'-P-C4' energy: -17.704
flat angles P-C4'-P energy: -21.254
tors. eta vs tors. theta energy: -10.628
Dist. restrs. and SS energy: 3.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -280.468835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.468835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.964811 (E_RNA)
where:
Base-Base interactions energy: -190.107
where: short stacking energy: -88.967
Base-Backbone interact. energy: 1.326
local terms energy: -93.184158
where:
bonds (distance) C4'-P energy: -13.544
bonds (distance) P-C4' energy: -19.122
flat angles C4'-P-C4' energy: -20.306
flat angles P-C4'-P energy: -18.065
tors. eta vs tors. theta energy: -22.147
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: 8, replica: 8
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -245.818878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.818878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.924548 (E_RNA)
where:
Base-Base interactions energy: -164.804
where: short stacking energy: -57.279
Base-Backbone interact. energy: 2.988
local terms energy: -86.109228
where:
bonds (distance) C4'-P energy: -19.087
bonds (distance) P-C4' energy: -23.988
flat angles C4'-P-C4' energy: -20.419
flat angles P-C4'-P energy: -9.302
tors. eta vs tors. theta energy: -13.313
Dist. restrs. and SS energy: 2.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -448.379358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.379358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.366431 (E_RNA)
where:
Base-Base interactions energy: -316.067
where: short stacking energy: -134.541
Base-Backbone interact. energy: -0.480
local terms energy: -134.819557
where:
bonds (distance) C4'-P energy: -29.795
bonds (distance) P-C4' energy: -24.000
flat angles C4'-P-C4' energy: -34.487
flat angles P-C4'-P energy: -18.590
tors. eta vs tors. theta energy: -27.947
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: 2, replica: 1
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -438.084334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.084334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.101123 (E_RNA)
where:
Base-Base interactions energy: -302.619
where: short stacking energy: -122.722
Base-Backbone interact. energy: -0.965
local terms energy: -141.516911
where:
bonds (distance) C4'-P energy: -25.599
bonds (distance) P-C4' energy: -29.146
flat angles C4'-P-C4' energy: -29.308
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -34.249
Dist. restrs. and SS energy: 7.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -422.829224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.829224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.331224 (E_RNA)
where:
Base-Base interactions energy: -306.691
where: short stacking energy: -121.146
Base-Backbone interact. energy: -0.524
local terms energy: -118.116701
where:
bonds (distance) C4'-P energy: -24.299
bonds (distance) P-C4' energy: -28.623
flat angles C4'-P-C4' energy: -18.703
flat angles P-C4'-P energy: -21.162
tors. eta vs tors. theta energy: -25.330
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: 4, replica: 3
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -371.796530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.796530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.521818 (E_RNA)
where:
Base-Base interactions energy: -267.757
where: short stacking energy: -116.378
Base-Backbone interact. energy: -0.218
local terms energy: -108.205893
where:
bonds (distance) C4'-P energy: -22.440
bonds (distance) P-C4' energy: -13.601
flat angles C4'-P-C4' energy: -28.827
flat angles P-C4'-P energy: -14.787
tors. eta vs tors. theta energy: -28.550
Dist. restrs. and SS energy: 3.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -310.378235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.378235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.368455 (E_RNA)
where:
Base-Base interactions energy: -204.752
where: short stacking energy: -96.833
Base-Backbone interact. energy: -0.025
local terms energy: -108.591930
where:
bonds (distance) C4'-P energy: -18.324
bonds (distance) P-C4' energy: -24.812
flat angles C4'-P-C4' energy: -22.988
flat angles P-C4'-P energy: -16.285
tors. eta vs tors. theta energy: -26.183
Dist. restrs. and SS energy: 2.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -301.695435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.695435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.296387 (E_RNA)
where:
Base-Base interactions energy: -207.112
where: short stacking energy: -92.898
Base-Backbone interact. energy: 0.261
local terms energy: -96.445646
where:
bonds (distance) C4'-P energy: -22.249
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -29.464
flat angles P-C4'-P energy: -12.819
tors. eta vs tors. theta energy: -14.735
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: 7, replica: 6
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -288.155571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.155571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.123793 (E_RNA)
where:
Base-Base interactions energy: -186.412
where: short stacking energy: -77.354
Base-Backbone interact. energy: -1.691
local terms energy: -101.020928
where:
bonds (distance) C4'-P energy: -22.965
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -22.002
flat angles P-C4'-P energy: -21.515
tors. eta vs tors. theta energy: -7.798
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: 8, replica: 8
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -262.622624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.622624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.170966 (E_RNA)
where:
Base-Base interactions energy: -175.839
where: short stacking energy: -74.456
Base-Backbone interact. energy: -0.123
local terms energy: -87.209508
where:
bonds (distance) C4'-P energy: -21.388
bonds (distance) P-C4' energy: -16.166
flat angles C4'-P-C4' energy: -20.892
flat angles P-C4'-P energy: -13.299
tors. eta vs tors. theta energy: -15.464
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -438.550671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.550671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.387887 (E_RNA)
where:
Base-Base interactions energy: -298.789
where: short stacking energy: -126.124
Base-Backbone interact. energy: -1.771
local terms energy: -144.828092
where:
bonds (distance) C4'-P energy: -27.475
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -30.512
flat angles P-C4'-P energy: -22.672
tors. eta vs tors. theta energy: -34.470
Dist. restrs. and SS energy: 6.837 (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: 2
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -453.420089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.420089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.378328 (E_RNA)
where:
Base-Base interactions energy: -317.668
where: short stacking energy: -135.898
Base-Backbone interact. energy: -0.588
local terms energy: -138.121895
where:
bonds (distance) C4'-P energy: -29.485
bonds (distance) P-C4' energy: -24.693
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -35.399
Dist. restrs. and SS energy: 2.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -431.385015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.385015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.008997 (E_RNA)
where:
Base-Base interactions energy: -297.050
where: short stacking energy: -126.717
Base-Backbone interact. energy: -1.110
local terms energy: -135.849186
where:
bonds (distance) C4'-P energy: -28.203
bonds (distance) P-C4' energy: -30.657
flat angles C4'-P-C4' energy: -26.830
flat angles P-C4'-P energy: -16.036
tors. eta vs tors. theta energy: -34.124
Dist. restrs. and SS energy: 2.624 (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: 3
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -401.270748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.270748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.853616 (E_RNA)
where:
Base-Base interactions energy: -283.525
where: short stacking energy: -118.507
Base-Backbone interact. energy: -0.128
local terms energy: -121.200396
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -17.778
flat angles C4'-P-C4' energy: -25.228
flat angles P-C4'-P energy: -15.833
tors. eta vs tors. theta energy: -33.834
Dist. restrs. and SS energy: 3.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -325.628020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.628020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.818444 (E_RNA)
where:
Base-Base interactions energy: -227.399
where: short stacking energy: -99.296
Base-Backbone interact. energy: -0.150
local terms energy: -100.269724
where:
bonds (distance) C4'-P energy: -20.039
bonds (distance) P-C4' energy: -22.549
flat angles C4'-P-C4' energy: -25.949
flat angles P-C4'-P energy: -15.915
tors. eta vs tors. theta energy: -15.818
Dist. restrs. and SS energy: 2.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -302.832414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.832414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.225425 (E_RNA)
where:
Base-Base interactions energy: -200.677
where: short stacking energy: -87.066
Base-Backbone interact. energy: -0.383
local terms energy: -105.165666
where:
bonds (distance) C4'-P energy: -25.015
bonds (distance) P-C4' energy: -26.210
flat angles C4'-P-C4' energy: -22.752
flat angles P-C4'-P energy: -16.013
tors. eta vs tors. theta energy: -15.175
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: 8
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -277.133754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.133754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.199508 (E_RNA)
where:
Base-Base interactions energy: -192.008
where: short stacking energy: -80.502
Base-Backbone interact. energy: 0.535
local terms energy: -88.119729
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -12.875
flat angles C4'-P-C4' energy: -19.772
flat angles P-C4'-P energy: -17.108
tors. eta vs tors. theta energy: -13.178
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -284.160989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.160989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.456566 (E_RNA)
where:
Base-Base interactions energy: -179.774
where: short stacking energy: -67.004
Base-Backbone interact. energy: -1.156
local terms energy: -104.527112
where:
bonds (distance) C4'-P energy: -22.110
bonds (distance) P-C4' energy: -22.257
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -19.539
tors. eta vs tors. theta energy: -11.620
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -436.623122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.623122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.004655 (E_RNA)
where:
Base-Base interactions energy: -302.775
where: short stacking energy: -119.070
Base-Backbone interact. energy: -1.797
local terms energy: -138.432403
where:
bonds (distance) C4'-P energy: -31.043
bonds (distance) P-C4' energy: -24.669
flat angles C4'-P-C4' energy: -25.264
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -34.486
Dist. restrs. and SS energy: 6.382 (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: 4
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -425.127866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.127866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.423157 (E_RNA)
where:
Base-Base interactions energy: -293.762
where: short stacking energy: -123.141
Base-Backbone interact. energy: -0.345
local terms energy: -134.316559
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -22.442
flat angles C4'-P-C4' energy: -29.158
flat angles P-C4'-P energy: -24.651
tors. eta vs tors. theta energy: -30.674
Dist. restrs. and SS energy: 3.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -438.127820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.127820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.718742 (E_RNA)
where:
Base-Base interactions energy: -301.018
where: short stacking energy: -131.235
Base-Backbone interact. energy: -1.120
local terms energy: -139.580115
where:
bonds (distance) C4'-P energy: -29.586
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -28.648
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -38.047
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: 3
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -410.061482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.061482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.076222 (E_RNA)
where:
Base-Base interactions energy: -286.388
where: short stacking energy: -120.388
Base-Backbone interact. energy: -0.426
local terms energy: -124.262992
where:
bonds (distance) C4'-P energy: -19.629
bonds (distance) P-C4' energy: -29.668
flat angles C4'-P-C4' energy: -24.363
flat angles P-C4'-P energy: -18.910
tors. eta vs tors. theta energy: -31.693
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: 5, replica: 7
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -298.457213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.457213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.034000 (E_RNA)
where:
Base-Base interactions energy: -192.681
where: short stacking energy: -80.047
Base-Backbone interact. energy: -0.593
local terms energy: -107.759917
where:
bonds (distance) C4'-P energy: -27.457
bonds (distance) P-C4' energy: -27.683
flat angles C4'-P-C4' energy: -26.516
flat angles P-C4'-P energy: -12.825
tors. eta vs tors. theta energy: -13.279
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: 6, replica: 5
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -296.005966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.005966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.978007 (E_RNA)
where:
Base-Base interactions energy: -201.952
where: short stacking energy: -90.928
Base-Backbone interact. energy: 0.518
local terms energy: -96.543638
where:
bonds (distance) C4'-P energy: -18.536
bonds (distance) P-C4' energy: -22.708
flat angles C4'-P-C4' energy: -22.463
flat angles P-C4'-P energy: -15.468
tors. eta vs tors. theta energy: -17.369
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -286.014675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.014675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.941900 (E_RNA)
where:
Base-Base interactions energy: -211.082
where: short stacking energy: -75.470
Base-Backbone interact. energy: 0.546
local terms energy: -84.601047
where:
bonds (distance) C4'-P energy: -24.718
bonds (distance) P-C4' energy: -19.380
flat angles C4'-P-C4' energy: -15.903
flat angles P-C4'-P energy: -10.918
tors. eta vs tors. theta energy: -13.683
Dist. restrs. and SS energy: 7.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -277.208089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.208089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.985647 (E_RNA)
where:
Base-Base interactions energy: -192.913
where: short stacking energy: -88.633
Base-Backbone interact. energy: 0.449
local terms energy: -86.521590
where:
bonds (distance) C4'-P energy: -21.798
bonds (distance) P-C4' energy: -24.637
flat angles C4'-P-C4' energy: -14.320
flat angles P-C4'-P energy: -8.774
tors. eta vs tors. theta energy: -16.993
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: 1, replica: 4
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -445.108362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.108362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.443517 (E_RNA)
where:
Base-Base interactions energy: -303.985
where: short stacking energy: -130.826
Base-Backbone interact. energy: -0.715
local terms energy: -142.743585
where:
bonds (distance) C4'-P energy: -31.503
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -34.514
Dist. restrs. and SS energy: 2.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -426.017474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.017474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.336316 (E_RNA)
where:
Base-Base interactions energy: -294.178
where: short stacking energy: -115.287
Base-Backbone interact. energy: -2.009
local terms energy: -138.149132
where:
bonds (distance) C4'-P energy: -26.771
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -16.064
tors. eta vs tors. theta energy: -34.580
Dist. restrs. and SS energy: 8.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -410.920569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.920569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.589333 (E_RNA)
where:
Base-Base interactions energy: -281.796
where: short stacking energy: -120.764
Base-Backbone interact. energy: -0.550
local terms energy: -135.243444
where:
bonds (distance) C4'-P energy: -29.797
bonds (distance) P-C4' energy: -28.661
flat angles C4'-P-C4' energy: -28.585
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -31.745
Dist. restrs. and SS energy: 6.669 (S_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: 346
Temperature: 1.092857
Total energy: -407.170755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.170755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.787380 (E_RNA)
where:
Base-Base interactions energy: -295.209
where: short stacking energy: -116.098
Base-Backbone interact. energy: -2.216
local terms energy: -113.362256
where:
bonds (distance) C4'-P energy: -18.298
bonds (distance) P-C4' energy: -27.010
flat angles C4'-P-C4' energy: -22.298
flat angles P-C4'-P energy: -14.553
tors. eta vs tors. theta energy: -31.203
Dist. restrs. and SS energy: 3.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -306.212834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.212834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.884552 (E_RNA)
where:
Base-Base interactions energy: -205.643
where: short stacking energy: -95.729
Base-Backbone interact. energy: -0.310
local terms energy: -102.931143
where:
bonds (distance) C4'-P energy: -22.217
bonds (distance) P-C4' energy: -29.800
flat angles C4'-P-C4' energy: -23.244
flat angles P-C4'-P energy: -14.368
tors. eta vs tors. theta energy: -13.303
Dist. restrs. and SS energy: 2.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -304.608764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.608764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.362456 (E_RNA)
where:
Base-Base interactions energy: -201.560
where: short stacking energy: -69.670
Base-Backbone interact. energy: -0.766
local terms energy: -103.037350
where:
bonds (distance) C4'-P energy: -22.556
bonds (distance) P-C4' energy: -23.183
flat angles C4'-P-C4' energy: -28.582
flat angles P-C4'-P energy: -18.480
tors. eta vs tors. theta energy: -10.237
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -284.442920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.442920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.431596 (E_RNA)
where:
Base-Base interactions energy: -193.090
where: short stacking energy: -70.663
Base-Backbone interact. energy: -2.006
local terms energy: -91.334863
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -15.693
flat angles C4'-P-C4' energy: -23.943
flat angles P-C4'-P energy: -15.382
tors. eta vs tors. theta energy: -14.250
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -287.751290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.751290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.837136 (E_RNA)
where:
Base-Base interactions energy: -179.956
where: short stacking energy: -72.281
Base-Backbone interact. energy: -0.028
local terms energy: -111.853086
where:
bonds (distance) C4'-P energy: -22.472
bonds (distance) P-C4' energy: -18.925
flat angles C4'-P-C4' energy: -29.793
flat angles P-C4'-P energy: -17.189
tors. eta vs tors. theta energy: -23.473
Dist. restrs. and SS energy: 4.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -456.231191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.231191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.464524 (E_RNA)
where:
Base-Base interactions energy: -310.574
where: short stacking energy: -135.237
Base-Backbone interact. energy: -0.557
local terms energy: -147.333823
where:
bonds (distance) C4'-P energy: -31.458
bonds (distance) P-C4' energy: -30.369
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -35.300
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -422.291221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.291221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.018666 (E_RNA)
where:
Base-Base interactions energy: -289.994
where: short stacking energy: -121.742
Base-Backbone interact. energy: -1.491
local terms energy: -137.533337
where:
bonds (distance) C4'-P energy: -28.462
bonds (distance) P-C4' energy: -26.981
flat angles C4'-P-C4' energy: -27.460
flat angles P-C4'-P energy: -20.510
tors. eta vs tors. theta energy: -34.121
Dist. restrs. and SS energy: 6.727 (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: 3
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -416.278374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.278374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.027504 (E_RNA)
where:
Base-Base interactions energy: -296.100
where: short stacking energy: -121.900
Base-Backbone interact. energy: 0.084
local terms energy: -128.011076
where:
bonds (distance) C4'-P energy: -26.845
bonds (distance) P-C4' energy: -25.053
flat angles C4'-P-C4' energy: -26.000
flat angles P-C4'-P energy: -15.451
tors. eta vs tors. theta energy: -34.663
Dist. restrs. and SS energy: 7.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -409.021211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.021211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.102694 (E_RNA)
where:
Base-Base interactions energy: -285.602
where: short stacking energy: -119.025
Base-Backbone interact. energy: -1.630
local terms energy: -123.870394
where:
bonds (distance) C4'-P energy: -24.318
bonds (distance) P-C4' energy: -21.151
flat angles C4'-P-C4' energy: -23.927
flat angles P-C4'-P energy: -20.271
tors. eta vs tors. theta energy: -34.203
Dist. restrs. and SS energy: 2.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -277.983719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.983719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.266723 (E_RNA)
where:
Base-Base interactions energy: -182.541
where: short stacking energy: -72.746
Base-Backbone interact. energy: -1.215
local terms energy: -100.510677
where:
bonds (distance) C4'-P energy: -28.583
bonds (distance) P-C4' energy: -27.658
flat angles C4'-P-C4' energy: -21.000
flat angles P-C4'-P energy: -14.053
tors. eta vs tors. theta energy: -9.217
Dist. restrs. and SS energy: 6.283 (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: 347
Temperature: 1.221429
Total energy: -301.164582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.164582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.110040 (E_RNA)
where:
Base-Base interactions energy: -195.153
where: short stacking energy: -91.139
Base-Backbone interact. energy: -0.163
local terms energy: -109.793862
where:
bonds (distance) C4'-P energy: -19.235
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -26.206
flat angles P-C4'-P energy: -16.850
tors. eta vs tors. theta energy: -20.511
Dist. restrs. and SS energy: 3.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -270.204356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.204356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.667222 (E_RNA)
where:
Base-Base interactions energy: -188.386
where: short stacking energy: -79.913
Base-Backbone interact. energy: 1.837
local terms energy: -86.117774
where:
bonds (distance) C4'-P energy: -20.096
bonds (distance) P-C4' energy: -28.972
flat angles C4'-P-C4' energy: -15.286
flat angles P-C4'-P energy: -9.005
tors. eta vs tors. theta energy: -12.758
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -276.102888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.102888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.764020 (E_RNA)
where:
Base-Base interactions energy: -171.108
where: short stacking energy: -75.648
Base-Backbone interact. energy: 0.421
local terms energy: -107.077094
where:
bonds (distance) C4'-P energy: -25.437
bonds (distance) P-C4' energy: -24.004
flat angles C4'-P-C4' energy: -25.716
flat angles P-C4'-P energy: -11.346
tors. eta vs tors. theta energy: -20.574
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -449.536268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.536268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.861759 (E_RNA)
where:
Base-Base interactions energy: -304.621
where: short stacking energy: -130.285
Base-Backbone interact. energy: -0.987
local terms energy: -145.253962
where:
bonds (distance) C4'-P energy: -29.136
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -29.292
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -36.436
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -451.674018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.674018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.039989 (E_RNA)
where:
Base-Base interactions energy: -310.396
where: short stacking energy: -130.056
Base-Backbone interact. energy: -1.851
local terms energy: -149.793005
where:
bonds (distance) C4'-P energy: -27.545
bonds (distance) P-C4' energy: -30.769
flat angles C4'-P-C4' energy: -28.637
flat angles P-C4'-P energy: -22.342
tors. eta vs tors. theta energy: -40.500
Dist. restrs. and SS energy: 10.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -418.560731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.560731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.944993 (E_RNA)
where:
Base-Base interactions energy: -298.923
where: short stacking energy: -118.475
Base-Backbone interact. energy: -0.128
local terms energy: -122.894429
where:
bonds (distance) C4'-P energy: -21.956
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -23.530
flat angles P-C4'-P energy: -16.239
tors. eta vs tors. theta energy: -33.869
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: 4, replica: 2
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -410.773811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.773811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.256214 (E_RNA)
where:
Base-Base interactions energy: -279.033
where: short stacking energy: -112.359
Base-Backbone interact. energy: -0.176
local terms energy: -134.046755
where:
bonds (distance) C4'-P energy: -26.252
bonds (distance) P-C4' energy: -29.245
flat angles C4'-P-C4' energy: -30.941
flat angles P-C4'-P energy: -14.071
tors. eta vs tors. theta energy: -33.537
Dist. restrs. and SS energy: 2.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -293.689235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.689235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.616440 (E_RNA)
where:
Base-Base interactions energy: -187.795
where: short stacking energy: -90.700
Base-Backbone interact. energy: -0.151
local terms energy: -109.670407
where:
bonds (distance) C4'-P energy: -14.794
bonds (distance) P-C4' energy: -26.465
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -13.663
tors. eta vs tors. theta energy: -20.547
Dist. restrs. and SS energy: 3.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -300.983278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.983278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.644246 (E_RNA)
where:
Base-Base interactions energy: -198.631
where: short stacking energy: -78.535
Base-Backbone interact. energy: -1.104
local terms energy: -101.909156
where:
bonds (distance) C4'-P energy: -24.411
bonds (distance) P-C4' energy: -20.330
flat angles C4'-P-C4' energy: -20.625
flat angles P-C4'-P energy: -17.723
tors. eta vs tors. theta energy: -18.820
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -283.960850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.960850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.917916 (E_RNA)
where:
Base-Base interactions energy: -180.986
where: short stacking energy: -73.477
Base-Backbone interact. energy: 0.525
local terms energy: -104.456945
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -24.672
flat angles C4'-P-C4' energy: -21.120
flat angles P-C4'-P energy: -16.704
tors. eta vs tors. theta energy: -13.423
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: 8, replica: 6
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -286.359564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.359564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.478823 (E_RNA)
where:
Base-Base interactions energy: -195.935
where: short stacking energy: -89.923
Base-Backbone interact. energy: -0.195
local terms energy: -92.348906
where:
bonds (distance) C4'-P energy: -23.322
bonds (distance) P-C4' energy: -21.425
flat angles C4'-P-C4' energy: -25.228
flat angles P-C4'-P energy: -4.312
tors. eta vs tors. theta energy: -18.062
Dist. restrs. and SS energy: 2.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -436.151769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.151769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.197589 (E_RNA)
where:
Base-Base interactions energy: -303.099
where: short stacking energy: -129.117
Base-Backbone interact. energy: -1.564
local terms energy: -133.535172
where:
bonds (distance) C4'-P energy: -30.703
bonds (distance) P-C4' energy: -22.710
flat angles C4'-P-C4' energy: -27.345
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -31.266
Dist. restrs. and SS energy: 2.046 (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: 1
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -438.005157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.005157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.723721 (E_RNA)
where:
Base-Base interactions energy: -295.537
where: short stacking energy: -119.961
Base-Backbone interact. energy: -1.708
local terms energy: -147.478898
where:
bonds (distance) C4'-P energy: -26.173
bonds (distance) P-C4' energy: -30.757
flat angles C4'-P-C4' energy: -32.873
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -36.841
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: 3, replica: 3
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -436.435161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.435161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.456085 (E_RNA)
where:
Base-Base interactions energy: -303.283
where: short stacking energy: -117.096
Base-Backbone interact. energy: -0.119
local terms energy: -135.053875
where:
bonds (distance) C4'-P energy: -25.102
bonds (distance) P-C4' energy: -25.430
flat angles C4'-P-C4' energy: -32.100
flat angles P-C4'-P energy: -17.694
tors. eta vs tors. theta energy: -34.727
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: 4, replica: 2
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -392.675279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.675279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.330968 (E_RNA)
where:
Base-Base interactions energy: -265.993
where: short stacking energy: -111.760
Base-Backbone interact. energy: -0.682
local terms energy: -129.655980
where:
bonds (distance) C4'-P energy: -23.075
bonds (distance) P-C4' energy: -25.801
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -29.400
Dist. restrs. and SS energy: 3.656 (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: 349
Temperature: 1.157143
Total energy: -299.016345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.016345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.007781 (E_RNA)
where:
Base-Base interactions energy: -198.853
where: short stacking energy: -82.127
Base-Backbone interact. energy: -0.627
local terms energy: -100.527776
where:
bonds (distance) C4'-P energy: -24.603
bonds (distance) P-C4' energy: -25.631
flat angles C4'-P-C4' energy: -27.370
flat angles P-C4'-P energy: -16.295
tors. eta vs tors. theta energy: -6.629
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -279.031434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.031434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.827798 (E_RNA)
where:
Base-Base interactions energy: -178.701
where: short stacking energy: -81.240
Base-Backbone interact. energy: -1.063
local terms energy: -101.063802
where:
bonds (distance) C4'-P energy: -27.783
bonds (distance) P-C4' energy: -18.365
flat angles C4'-P-C4' energy: -25.359
flat angles P-C4'-P energy: -12.492
tors. eta vs tors. theta energy: -17.064
Dist. restrs. and SS energy: 1.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -285.940448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.940448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.715946 (E_RNA)
where:
Base-Base interactions energy: -186.406
where: short stacking energy: -81.329
Base-Backbone interact. energy: -3.133
local terms energy: -98.176431
where:
bonds (distance) C4'-P energy: -25.587
bonds (distance) P-C4' energy: -21.384
flat angles C4'-P-C4' energy: -24.423
flat angles P-C4'-P energy: -5.930
tors. eta vs tors. theta energy: -20.853
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: 8, replica: 6
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -280.182680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.182680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.064638 (E_RNA)
where:
Base-Base interactions energy: -182.599
where: short stacking energy: -77.096
Base-Backbone interact. energy: -0.271
local terms energy: -101.195141
where:
bonds (distance) C4'-P energy: -27.145
bonds (distance) P-C4' energy: -27.705
flat angles C4'-P-C4' energy: -20.931
flat angles P-C4'-P energy: -19.286
tors. eta vs tors. theta energy: -6.128
Dist. restrs. and SS energy: 3.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -452.371826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.371826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.327073 (E_RNA)
where:
Base-Base interactions energy: -313.857
where: short stacking energy: -127.718
Base-Backbone interact. energy: -0.896
local terms energy: -144.574562
where:
bonds (distance) C4'-P energy: -30.880
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -28.677
flat angles P-C4'-P energy: -19.933
tors. eta vs tors. theta energy: -36.597
Dist. restrs. and SS energy: 6.955 (S_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: 350
Temperature: 0.964286
Total energy: -431.661544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.661544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.130155 (E_RNA)
where:
Base-Base interactions energy: -304.328
where: short stacking energy: -124.576
Base-Backbone interact. energy: 0.853
local terms energy: -131.151086
where:
bonds (distance) C4'-P energy: -26.058
bonds (distance) P-C4' energy: -21.306
flat angles C4'-P-C4' energy: -28.000
flat angles P-C4'-P energy: -20.703
tors. eta vs tors. theta energy: -35.084
Dist. restrs. and SS energy: 2.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -422.335730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.335730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.993153 (E_RNA)
where:
Base-Base interactions energy: -297.196
where: short stacking energy: -112.361
Base-Backbone interact. energy: -0.251
local terms energy: -126.546802
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -21.682
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -28.454
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: 4, replica: 2
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -385.794048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.794048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.065341 (E_RNA)
where:
Base-Base interactions energy: -271.411
where: short stacking energy: -108.893
Base-Backbone interact. energy: -0.221
local terms energy: -117.433554
where:
bonds (distance) C4'-P energy: -23.653
bonds (distance) P-C4' energy: -23.648
flat angles C4'-P-C4' energy: -23.134
flat angles P-C4'-P energy: -18.132
tors. eta vs tors. theta energy: -28.866
Dist. restrs. and SS energy: 3.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -294.171800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.171800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.862596 (E_RNA)
where:
Base-Base interactions energy: -211.443
where: short stacking energy: -90.238
Base-Backbone interact. energy: 0.819
local terms energy: -86.238154
where:
bonds (distance) C4'-P energy: -23.635
bonds (distance) P-C4' energy: -25.311
flat angles C4'-P-C4' energy: -19.770
flat angles P-C4'-P energy: -5.067
tors. eta vs tors. theta energy: -12.455
Dist. restrs. and SS energy: 2.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -306.044250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.044250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.502096 (E_RNA)
where:
Base-Base interactions energy: -205.404
where: short stacking energy: -89.651
Base-Backbone interact. energy: -1.038
local terms energy: -101.059547
where:
bonds (distance) C4'-P energy: -24.725
bonds (distance) P-C4' energy: -26.326
flat angles C4'-P-C4' energy: -21.822
flat angles P-C4'-P energy: -17.156
tors. eta vs tors. theta energy: -11.030
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: 7, replica: 5
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -290.984088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.984088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.956525 (E_RNA)
where:
Base-Base interactions energy: -191.644
where: short stacking energy: -78.246
Base-Backbone interact. energy: -0.750
local terms energy: -104.562531
where:
bonds (distance) C4'-P energy: -16.866
bonds (distance) P-C4' energy: -20.676
flat angles C4'-P-C4' energy: -27.320
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -16.622
Dist. restrs. and SS energy: 5.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -289.870069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.870069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.786391 (E_RNA)
where:
Base-Base interactions energy: -197.616
where: short stacking energy: -87.741
Base-Backbone interact. energy: -0.367
local terms energy: -92.803986
where:
bonds (distance) C4'-P energy: -23.769
bonds (distance) P-C4' energy: -25.826
flat angles C4'-P-C4' energy: -17.195
flat angles P-C4'-P energy: -8.319
tors. eta vs tors. theta energy: -17.696
Dist. restrs. and SS energy: 0.916 (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: 351
Temperature: 0.900000
Total energy: -473.231561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.231561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.941773 (E_RNA)
where:
Base-Base interactions energy: -318.654
where: short stacking energy: -132.763
Base-Backbone interact. energy: -0.874
local terms energy: -160.413266
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -34.723
flat angles C4'-P-C4' energy: -33.351
flat angles P-C4'-P energy: -24.763
tors. eta vs tors. theta energy: -38.065
Dist. restrs. and SS energy: 6.710 (S_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: 351
Temperature: 0.964286
Total energy: -443.799641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.799641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.685689 (E_RNA)
where:
Base-Base interactions energy: -303.314
where: short stacking energy: -127.104
Base-Backbone interact. energy: 0.034
local terms energy: -142.405270
where:
bonds (distance) C4'-P energy: -22.200
bonds (distance) P-C4' energy: -27.048
flat angles C4'-P-C4' energy: -31.511
flat angles P-C4'-P energy: -25.908
tors. eta vs tors. theta energy: -35.739
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -415.480663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.480663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.514365 (E_RNA)
where:
Base-Base interactions energy: -285.579
where: short stacking energy: -115.432
Base-Backbone interact. energy: -1.983
local terms energy: -129.952271
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -28.741
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -16.860
tors. eta vs tors. theta energy: -30.152
Dist. restrs. and SS energy: 2.034 (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: 2
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -394.483489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.483489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.605256 (E_RNA)
where:
Base-Base interactions energy: -273.083
where: short stacking energy: -115.586
Base-Backbone interact. energy: 0.008
local terms energy: -123.530224
where:
bonds (distance) C4'-P energy: -24.142
bonds (distance) P-C4' energy: -23.037
flat angles C4'-P-C4' energy: -25.307
flat angles P-C4'-P energy: -17.736
tors. eta vs tors. theta energy: -33.309
Dist. restrs. and SS energy: 2.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -290.591058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.591058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.229219 (E_RNA)
where:
Base-Base interactions energy: -184.064
where: short stacking energy: -78.299
Base-Backbone interact. energy: 0.748
local terms energy: -107.912398
where:
bonds (distance) C4'-P energy: -25.802
bonds (distance) P-C4' energy: -26.063
flat angles C4'-P-C4' energy: -27.133
flat angles P-C4'-P energy: -20.228
tors. eta vs tors. theta energy: -8.686
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -290.588780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.588780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.247130 (E_RNA)
where:
Base-Base interactions energy: -199.427
where: short stacking energy: -82.915
Base-Backbone interact. energy: -1.323
local terms energy: -90.497208
where:
bonds (distance) C4'-P energy: -19.447
bonds (distance) P-C4' energy: -23.970
flat angles C4'-P-C4' energy: -16.597
flat angles P-C4'-P energy: -18.432
tors. eta vs tors. theta energy: -12.051
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -303.222429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.222429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.112109 (E_RNA)
where:
Base-Base interactions energy: -193.142
where: short stacking energy: -76.288
Base-Backbone interact. energy: -0.891
local terms energy: -110.079278
where:
bonds (distance) C4'-P energy: -23.309
bonds (distance) P-C4' energy: -23.430
flat angles C4'-P-C4' energy: -23.975
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -20.824
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -289.538558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.538558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.692593 (E_RNA)
where:
Base-Base interactions energy: -193.631
where: short stacking energy: -83.062
Base-Backbone interact. energy: 0.801
local terms energy: -99.862270
where:
bonds (distance) C4'-P energy: -19.090
bonds (distance) P-C4' energy: -23.568
flat angles C4'-P-C4' energy: -26.665
flat angles P-C4'-P energy: -8.848
tors. eta vs tors. theta energy: -21.692
Dist. restrs. and SS energy: 3.154 (S_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: 352
Temperature: 0.900000
Total energy: -438.725962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.725962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.060996 (E_RNA)
where:
Base-Base interactions energy: -302.679
where: short stacking energy: -132.772
Base-Backbone interact. energy: -2.461
local terms energy: -137.660253
where:
bonds (distance) C4'-P energy: -23.990
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -29.436
flat angles P-C4'-P energy: -21.070
tors. eta vs tors. theta energy: -33.649
Dist. restrs. and SS energy: 3.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -430.559657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.559657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.980494 (E_RNA)
where:
Base-Base interactions energy: -303.935
where: short stacking energy: -121.345
Base-Backbone interact. energy: -0.531
local terms energy: -131.515259
where:
bonds (distance) C4'-P energy: -29.581
bonds (distance) P-C4' energy: -25.230
flat angles C4'-P-C4' energy: -23.584
flat angles P-C4'-P energy: -18.249
tors. eta vs tors. theta energy: -34.871
Dist. restrs. and SS energy: 5.421 (S_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: 352
Temperature: 1.028571
Total energy: -425.454139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.454139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.189759 (E_RNA)
where:
Base-Base interactions energy: -286.718
where: short stacking energy: -119.827
Base-Backbone interact. energy: -1.114
local terms energy: -138.358276
where:
bonds (distance) C4'-P energy: -26.277
bonds (distance) P-C4' energy: -26.953
flat angles C4'-P-C4' energy: -29.177
flat angles P-C4'-P energy: -21.541
tors. eta vs tors. theta energy: -34.410
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -391.001290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.001290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.200002 (E_RNA)
where:
Base-Base interactions energy: -266.770
where: short stacking energy: -107.477
Base-Backbone interact. energy: -1.596
local terms energy: -124.833906
where:
bonds (distance) C4'-P energy: -24.358
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -15.243
tors. eta vs tors. theta energy: -29.381
Dist. restrs. and SS energy: 2.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -304.889572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.889572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.436553 (E_RNA)
where:
Base-Base interactions energy: -198.698
where: short stacking energy: -89.823
Base-Backbone interact. energy: -2.615
local terms energy: -108.123948
where:
bonds (distance) C4'-P energy: -20.247
bonds (distance) P-C4' energy: -19.117
flat angles C4'-P-C4' energy: -24.990
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -22.389
Dist. restrs. and SS energy: 4.547 (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: 8
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -328.319890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.319890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.921965 (E_RNA)
where:
Base-Base interactions energy: -216.057
where: short stacking energy: -80.067
Base-Backbone interact. energy: -0.093
local terms energy: -112.772326
where:
bonds (distance) C4'-P energy: -24.562
bonds (distance) P-C4' energy: -26.574
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -14.776
tors. eta vs tors. theta energy: -21.037
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -292.571324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.571324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.484908 (E_RNA)
where:
Base-Base interactions energy: -194.640
where: short stacking energy: -91.475
Base-Backbone interact. energy: -2.224
local terms energy: -98.620467
where:
bonds (distance) C4'-P energy: -4.049
bonds (distance) P-C4' energy: -31.225
flat angles C4'-P-C4' energy: -24.940
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -19.410
Dist. restrs. and SS energy: 2.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -288.595769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.595769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.658198 (E_RNA)
where:
Base-Base interactions energy: -189.432
where: short stacking energy: -76.301
Base-Backbone interact. energy: -0.595
local terms energy: -103.631257
where:
bonds (distance) C4'-P energy: -22.040
bonds (distance) P-C4' energy: -22.287
flat angles C4'-P-C4' energy: -28.249
flat angles P-C4'-P energy: -18.207
tors. eta vs tors. theta energy: -12.848
Dist. restrs. and SS energy: 5.062 (S_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: 353
Temperature: 0.900000
Total energy: -439.867645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.867645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.608322 (E_RNA)
where:
Base-Base interactions energy: -301.339
where: short stacking energy: -131.003
Base-Backbone interact. energy: -0.171
local terms energy: -142.643366
where:
bonds (distance) C4'-P energy: -26.021
bonds (distance) P-C4' energy: -32.907
flat angles C4'-P-C4' energy: -26.190
flat angles P-C4'-P energy: -22.128
tors. eta vs tors. theta energy: -35.397
Dist. restrs. and SS energy: 3.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -418.189497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.189497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.175436 (E_RNA)
where:
Base-Base interactions energy: -283.635
where: short stacking energy: -119.665
Base-Backbone interact. energy: -1.270
local terms energy: -140.270432
where:
bonds (distance) C4'-P energy: -28.555
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -22.468
tors. eta vs tors. theta energy: -35.976
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: 3, replica: 2
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -416.793933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.793933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.343249 (E_RNA)
where:
Base-Base interactions energy: -283.138
where: short stacking energy: -122.238
Base-Backbone interact. energy: -3.230
local terms energy: -133.005974
where:
bonds (distance) C4'-P energy: -27.487
bonds (distance) P-C4' energy: -20.385
flat angles C4'-P-C4' energy: -26.398
flat angles P-C4'-P energy: -23.964
tors. eta vs tors. theta energy: -34.772
Dist. restrs. and SS energy: 2.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -418.116677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.116677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.892413 (E_RNA)
where:
Base-Base interactions energy: -291.833
where: short stacking energy: -121.228
Base-Backbone interact. energy: 0.052
local terms energy: -129.111428
where:
bonds (distance) C4'-P energy: -29.974
bonds (distance) P-C4' energy: -27.318
flat angles C4'-P-C4' energy: -21.542
flat angles P-C4'-P energy: -23.447
tors. eta vs tors. theta energy: -26.829
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: 5
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -294.007277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.007277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.608565 (E_RNA)
where:
Base-Base interactions energy: -194.187
where: short stacking energy: -85.349
Base-Backbone interact. energy: -0.630
local terms energy: -99.791377
where:
bonds (distance) C4'-P energy: -22.313
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -21.104
flat angles P-C4'-P energy: -13.995
tors. eta vs tors. theta energy: -12.600
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -297.853592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.853592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.173837 (E_RNA)
where:
Base-Base interactions energy: -190.145
where: short stacking energy: -79.601
Base-Backbone interact. energy: -0.466
local terms energy: -108.563489
where:
bonds (distance) C4'-P energy: -26.791
bonds (distance) P-C4' energy: -24.954
flat angles C4'-P-C4' energy: -20.130
flat angles P-C4'-P energy: -19.599
tors. eta vs tors. theta energy: -17.090
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -288.730220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.730220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.503034 (E_RNA)
where:
Base-Base interactions energy: -199.638
where: short stacking energy: -80.396
Base-Backbone interact. energy: -0.625
local terms energy: -91.240049
where:
bonds (distance) C4'-P energy: -21.968
bonds (distance) P-C4' energy: -23.558
flat angles C4'-P-C4' energy: -19.555
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -14.252
Dist. restrs. and SS energy: 2.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -269.016539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.016539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.697036 (E_RNA)
where:
Base-Base interactions energy: -169.732
where: short stacking energy: -73.055
Base-Backbone interact. energy: -0.192
local terms energy: -100.773263
where:
bonds (distance) C4'-P energy: -28.514
bonds (distance) P-C4' energy: -22.996
flat angles C4'-P-C4' energy: -20.991
flat angles P-C4'-P energy: -15.854
tors. eta vs tors. theta energy: -12.418
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -433.498105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.498105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.515702 (E_RNA)
where:
Base-Base interactions energy: -299.309
where: short stacking energy: -126.898
Base-Backbone interact. energy: -0.988
local terms energy: -136.218452
where:
bonds (distance) C4'-P energy: -29.519
bonds (distance) P-C4' energy: -27.653
flat angles C4'-P-C4' energy: -27.380
flat angles P-C4'-P energy: -17.681
tors. eta vs tors. theta energy: -33.986
Dist. restrs. and SS energy: 3.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -422.149295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.149295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.574722 (E_RNA)
where:
Base-Base interactions energy: -298.620
where: short stacking energy: -120.778
Base-Backbone interact. energy: -0.067
local terms energy: -132.887637
where:
bonds (distance) C4'-P energy: -27.035
bonds (distance) P-C4' energy: -30.501
flat angles C4'-P-C4' energy: -27.284
flat angles P-C4'-P energy: -11.805
tors. eta vs tors. theta energy: -36.262
Dist. restrs. and SS energy: 9.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -435.572804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.572804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.965736 (E_RNA)
where:
Base-Base interactions energy: -312.262
where: short stacking energy: -114.888
Base-Backbone interact. energy: 0.979
local terms energy: -125.683168
where:
bonds (distance) C4'-P energy: -18.734
bonds (distance) P-C4' energy: -30.863
flat angles C4'-P-C4' energy: -26.816
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -26.776
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -409.415964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.415964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.182756 (E_RNA)
where:
Base-Base interactions energy: -286.929
where: short stacking energy: -122.179
Base-Backbone interact. energy: 2.168
local terms energy: -127.421634
where:
bonds (distance) C4'-P energy: -21.025
bonds (distance) P-C4' energy: -21.845
flat angles C4'-P-C4' energy: -27.531
flat angles P-C4'-P energy: -22.259
tors. eta vs tors. theta energy: -34.761
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: 5, replica: 5
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -300.226087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.226087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.771947 (E_RNA)
where:
Base-Base interactions energy: -197.152
where: short stacking energy: -75.105
Base-Backbone interact. energy: -0.813
local terms energy: -103.807823
where:
bonds (distance) C4'-P energy: -19.390
bonds (distance) P-C4' energy: -21.295
flat angles C4'-P-C4' energy: -24.736
flat angles P-C4'-P energy: -25.018
tors. eta vs tors. theta energy: -13.370
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: 6, replica: 6
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -310.549692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.549692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.842348 (E_RNA)
where:
Base-Base interactions energy: -203.240
where: short stacking energy: -81.210
Base-Backbone interact. energy: -1.219
local terms energy: -107.489039
where:
bonds (distance) C4'-P energy: -22.589
bonds (distance) P-C4' energy: -26.966
flat angles C4'-P-C4' energy: -22.352
flat angles P-C4'-P energy: -16.548
tors. eta vs tors. theta energy: -19.034
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -285.372078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.372078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.620921 (E_RNA)
where:
Base-Base interactions energy: -186.098
where: short stacking energy: -74.108
Base-Backbone interact. energy: -0.303
local terms energy: -102.326338
where:
bonds (distance) C4'-P energy: -25.901
bonds (distance) P-C4' energy: -27.856
flat angles C4'-P-C4' energy: -22.457
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -9.308
Dist. restrs. and SS energy: 2.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -271.780535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.780535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.989738 (E_RNA)
where:
Base-Base interactions energy: -182.786
where: short stacking energy: -83.610
Base-Backbone interact. energy: -0.443
local terms energy: -90.210732
where:
bonds (distance) C4'-P energy: -27.017
bonds (distance) P-C4' energy: -19.634
flat angles C4'-P-C4' energy: -19.133
flat angles P-C4'-P energy: -9.969
tors. eta vs tors. theta energy: -14.458
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -438.441295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.441295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.944194 (E_RNA)
where:
Base-Base interactions energy: -302.694
where: short stacking energy: -134.957
Base-Backbone interact. energy: 1.343
local terms energy: -141.396956
where:
bonds (distance) C4'-P energy: -24.789
bonds (distance) P-C4' energy: -31.530
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -18.817
tors. eta vs tors. theta energy: -34.955
Dist. restrs. and SS energy: 2.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -445.443122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.443122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.381694 (E_RNA)
where:
Base-Base interactions energy: -316.371
where: short stacking energy: -122.423
Base-Backbone interact. energy: -1.271
local terms energy: -129.740005
where:
bonds (distance) C4'-P energy: -26.813
bonds (distance) P-C4' energy: -30.524
flat angles C4'-P-C4' energy: -25.336
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -24.704
Dist. restrs. and SS energy: 1.939 (S_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: 355
Temperature: 1.028571
Total energy: -401.039533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.039533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.616695 (E_RNA)
where:
Base-Base interactions energy: -280.315
where: short stacking energy: -118.613
Base-Backbone interact. energy: -1.639
local terms energy: -129.662351
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -23.179
flat angles C4'-P-C4' energy: -28.630
flat angles P-C4'-P energy: -19.073
tors. eta vs tors. theta energy: -32.877
Dist. restrs. and SS energy: 10.577 (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: 2
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -408.096700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.096700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.501426 (E_RNA)
where:
Base-Base interactions energy: -281.732
where: short stacking energy: -119.314
Base-Backbone interact. energy: 0.008
local terms energy: -130.777138
where:
bonds (distance) C4'-P energy: -22.732
bonds (distance) P-C4' energy: -29.620
flat angles C4'-P-C4' energy: -26.297
flat angles P-C4'-P energy: -19.035
tors. eta vs tors. theta energy: -33.094
Dist. restrs. and SS energy: 4.405 (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: 5
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -294.721034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.721034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.712490 (E_RNA)
where:
Base-Base interactions energy: -211.132
where: short stacking energy: -86.674
Base-Backbone interact. energy: -0.180
local terms energy: -86.400675
where:
bonds (distance) C4'-P energy: -21.970
bonds (distance) P-C4' energy: -19.854
flat angles C4'-P-C4' energy: -17.660
flat angles P-C4'-P energy: -14.317
tors. eta vs tors. theta energy: -12.600
Dist. restrs. and SS energy: 2.991 (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: 355
Temperature: 1.221429
Total energy: -312.353962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.353962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.119349 (E_RNA)
where:
Base-Base interactions energy: -206.989
where: short stacking energy: -90.301
Base-Backbone interact. energy: -0.146
local terms energy: -105.984654
where:
bonds (distance) C4'-P energy: -21.469
bonds (distance) P-C4' energy: -24.742
flat angles C4'-P-C4' energy: -22.254
flat angles P-C4'-P energy: -15.207
tors. eta vs tors. theta energy: -22.312
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -302.591433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.591433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.519368 (E_RNA)
where:
Base-Base interactions energy: -189.450
where: short stacking energy: -78.937
Base-Backbone interact. energy: -0.376
local terms energy: -113.693614
where:
bonds (distance) C4'-P energy: -27.210
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -25.550
flat angles P-C4'-P energy: -13.113
tors. eta vs tors. theta energy: -21.519
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: 8, replica: 8
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -279.422538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.422538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.963238 (E_RNA)
where:
Base-Base interactions energy: -187.213
where: short stacking energy: -87.544
Base-Backbone interact. energy: -0.307
local terms energy: -94.088132
where:
bonds (distance) C4'-P energy: -15.314
bonds (distance) P-C4' energy: -21.928
flat angles C4'-P-C4' energy: -18.659
flat angles P-C4'-P energy: -17.790
tors. eta vs tors. theta energy: -20.396
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -449.338852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.338852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.988150 (E_RNA)
where:
Base-Base interactions energy: -316.241
where: short stacking energy: -120.565
Base-Backbone interact. energy: -0.233
local terms energy: -134.514340
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -32.390
flat angles C4'-P-C4' energy: -29.375
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -26.162
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: 2, replica: 4
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -427.620136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.620136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.043478 (E_RNA)
where:
Base-Base interactions energy: -299.068
where: short stacking energy: -122.034
Base-Backbone interact. energy: 0.320
local terms energy: -133.508901
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -25.077
flat angles C4'-P-C4' energy: -26.640
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -28.641
Dist. restrs. and SS energy: 2.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -420.614001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.614001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.696982 (E_RNA)
where:
Base-Base interactions energy: -294.915
where: short stacking energy: -116.081
Base-Backbone interact. energy: 0.778
local terms energy: -128.432340
where:
bonds (distance) C4'-P energy: -30.301
bonds (distance) P-C4' energy: -19.039
flat angles C4'-P-C4' energy: -27.557
flat angles P-C4'-P energy: -20.201
tors. eta vs tors. theta energy: -31.334
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -393.539668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.539668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.574787 (E_RNA)
where:
Base-Base interactions energy: -270.920
where: short stacking energy: -107.887
Base-Backbone interact. energy: -1.396
local terms energy: -131.259444
where:
bonds (distance) C4'-P energy: -25.220
bonds (distance) P-C4' energy: -27.139
flat angles C4'-P-C4' energy: -28.988
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -26.351
Dist. restrs. and SS energy: 10.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -323.527315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.527315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.865206 (E_RNA)
where:
Base-Base interactions energy: -209.617
where: short stacking energy: -95.729
Base-Backbone interact. energy: -0.795
local terms energy: -114.453200
where:
bonds (distance) C4'-P energy: -21.984
bonds (distance) P-C4' energy: -30.483
flat angles C4'-P-C4' energy: -21.890
flat angles P-C4'-P energy: -18.474
tors. eta vs tors. theta energy: -21.622
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: 5
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -296.968000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.968000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.035535 (E_RNA)
where:
Base-Base interactions energy: -189.044
where: short stacking energy: -88.896
Base-Backbone interact. energy: -0.198
local terms energy: -108.793339
where:
bonds (distance) C4'-P energy: -19.679
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -13.554
tors. eta vs tors. theta energy: -20.448
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -301.863587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.863587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.991434 (E_RNA)
where:
Base-Base interactions energy: -202.400
where: short stacking energy: -88.968
Base-Backbone interact. energy: -0.828
local terms energy: -102.764214
where:
bonds (distance) C4'-P energy: -24.830
bonds (distance) P-C4' energy: -25.043
flat angles C4'-P-C4' energy: -20.731
flat angles P-C4'-P energy: -12.732
tors. eta vs tors. theta energy: -19.427
Dist. restrs. and SS energy: 4.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -280.531901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.531901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.455085 (E_RNA)
where:
Base-Base interactions energy: -183.814
where: short stacking energy: -73.869
Base-Backbone interact. energy: -1.888
local terms energy: -98.485975
where:
bonds (distance) C4'-P energy: -23.828
bonds (distance) P-C4' energy: -20.267
flat angles C4'-P-C4' energy: -25.999
flat angles P-C4'-P energy: -12.057
tors. eta vs tors. theta energy: -16.335
Dist. restrs. and SS energy: 2.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -450.761793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.761793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.267466 (E_RNA)
where:
Base-Base interactions energy: -329.454
where: short stacking energy: -130.421
Base-Backbone interact. energy: -0.276
local terms energy: -122.537055
where:
bonds (distance) C4'-P energy: -25.230
bonds (distance) P-C4' energy: -23.715
flat angles C4'-P-C4' energy: -28.155
flat angles P-C4'-P energy: -20.125
tors. eta vs tors. theta energy: -25.313
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -424.863189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.863189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.349172 (E_RNA)
where:
Base-Base interactions energy: -294.784
where: short stacking energy: -118.841
Base-Backbone interact. energy: -0.113
local terms energy: -134.733604
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -26.162
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -30.948
Dist. restrs. and SS energy: 2.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -408.694671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.694671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.674701 (E_RNA)
where:
Base-Base interactions energy: -296.026
where: short stacking energy: -120.449
Base-Backbone interact. energy: -0.429
local terms energy: -113.219714
where:
bonds (distance) C4'-P energy: -24.384
bonds (distance) P-C4' energy: -24.556
flat angles C4'-P-C4' energy: -18.245
flat angles P-C4'-P energy: -16.823
tors. eta vs tors. theta energy: -29.212
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: 4, replica: 1
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -392.951911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.951911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.656849 (E_RNA)
where:
Base-Base interactions energy: -270.857
where: short stacking energy: -111.678
Base-Backbone interact. energy: -1.154
local terms energy: -130.645817
where:
bonds (distance) C4'-P energy: -26.303
bonds (distance) P-C4' energy: -26.069
flat angles C4'-P-C4' energy: -27.963
flat angles P-C4'-P energy: -19.424
tors. eta vs tors. theta energy: -30.887
Dist. restrs. and SS energy: 9.705 (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: 6
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -316.679420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.679420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.431754 (E_RNA)
where:
Base-Base interactions energy: -206.087
where: short stacking energy: -90.027
Base-Backbone interact. energy: -0.537
local terms energy: -111.006792
where:
bonds (distance) C4'-P energy: -23.297
bonds (distance) P-C4' energy: -23.460
flat angles C4'-P-C4' energy: -28.407
flat angles P-C4'-P energy: -11.882
tors. eta vs tors. theta energy: -23.960
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -312.696993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.696993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.280707 (E_RNA)
where:
Base-Base interactions energy: -203.596
where: short stacking energy: -78.251
Base-Backbone interact. energy: -2.079
local terms energy: -107.605420
where:
bonds (distance) C4'-P energy: -22.940
bonds (distance) P-C4' energy: -26.549
flat angles C4'-P-C4' energy: -20.104
flat angles P-C4'-P energy: -18.690
tors. eta vs tors. theta energy: -19.323
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -296.201705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.201705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.176100 (E_RNA)
where:
Base-Base interactions energy: -197.549
where: short stacking energy: -86.032
Base-Backbone interact. energy: 0.516
local terms energy: -100.142618
where:
bonds (distance) C4'-P energy: -21.860
bonds (distance) P-C4' energy: -20.592
flat angles C4'-P-C4' energy: -24.396
flat angles P-C4'-P energy: -13.328
tors. eta vs tors. theta energy: -19.966
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -271.069992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.069992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.960553 (E_RNA)
where:
Base-Base interactions energy: -182.316
where: short stacking energy: -78.078
Base-Backbone interact. energy: -0.729
local terms energy: -90.916093
where:
bonds (distance) C4'-P energy: -20.429
bonds (distance) P-C4' energy: -25.029
flat angles C4'-P-C4' energy: -18.097
flat angles P-C4'-P energy: -18.566
tors. eta vs tors. theta energy: -8.794
Dist. restrs. and SS energy: 2.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -457.070539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.070539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.850557 (E_RNA)
where:
Base-Base interactions energy: -324.285
where: short stacking energy: -124.688
Base-Backbone interact. energy: 0.661
local terms energy: -135.226216
where:
bonds (distance) C4'-P energy: -29.735
bonds (distance) P-C4' energy: -30.240
flat angles C4'-P-C4' energy: -30.018
flat angles P-C4'-P energy: -19.759
tors. eta vs tors. theta energy: -25.475
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: 4
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -424.141075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.141075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.106570 (E_RNA)
where:
Base-Base interactions energy: -293.485
where: short stacking energy: -115.879
Base-Backbone interact. energy: -0.199
local terms energy: -133.022937
where:
bonds (distance) C4'-P energy: -29.271
bonds (distance) P-C4' energy: -23.838
flat angles C4'-P-C4' energy: -27.583
flat angles P-C4'-P energy: -23.219
tors. eta vs tors. theta energy: -29.112
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -408.922761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.922761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.243562 (E_RNA)
where:
Base-Base interactions energy: -284.188
where: short stacking energy: -122.289
Base-Backbone interact. energy: -1.040
local terms energy: -133.014927
where:
bonds (distance) C4'-P energy: -26.865
bonds (distance) P-C4' energy: -26.212
flat angles C4'-P-C4' energy: -26.079
flat angles P-C4'-P energy: -16.934
tors. eta vs tors. theta energy: -36.925
Dist. restrs. and SS energy: 9.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -394.960025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.960025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.226645 (E_RNA)
where:
Base-Base interactions energy: -277.261
where: short stacking energy: -106.442
Base-Backbone interact. energy: -0.419
local terms energy: -118.599518
where:
bonds (distance) C4'-P energy: -19.375
bonds (distance) P-C4' energy: -23.973
flat angles C4'-P-C4' energy: -22.134
flat angles P-C4'-P energy: -22.529
tors. eta vs tors. theta energy: -30.588
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -308.937008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.937008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.719155 (E_RNA)
where:
Base-Base interactions energy: -202.402
where: short stacking energy: -85.950
Base-Backbone interact. energy: -0.649
local terms energy: -111.668248
where:
bonds (distance) C4'-P energy: -21.866
bonds (distance) P-C4' energy: -25.308
flat angles C4'-P-C4' energy: -28.642
flat angles P-C4'-P energy: -19.203
tors. eta vs tors. theta energy: -16.650
Dist. restrs. and SS energy: 5.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -312.550739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.550739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.578143 (E_RNA)
where:
Base-Base interactions energy: -203.190
where: short stacking energy: -82.540
Base-Backbone interact. energy: -0.267
local terms energy: -111.121288
where:
bonds (distance) C4'-P energy: -19.203
bonds (distance) P-C4' energy: -29.156
flat angles C4'-P-C4' energy: -22.291
flat angles P-C4'-P energy: -19.356
tors. eta vs tors. theta energy: -21.115
Dist. restrs. and SS energy: 2.027 (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: 7
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -295.856198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.856198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.247620 (E_RNA)
where:
Base-Base interactions energy: -193.303
where: short stacking energy: -74.761
Base-Backbone interact. energy: -0.137
local terms energy: -105.808171
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -29.328
flat angles C4'-P-C4' energy: -28.882
flat angles P-C4'-P energy: -6.603
tors. eta vs tors. theta energy: -15.614
Dist. restrs. and SS energy: 3.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -240.036051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.036051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.671667 (E_RNA)
where:
Base-Base interactions energy: -150.673
where: short stacking energy: -59.798
Base-Backbone interact. energy: -0.645
local terms energy: -92.354251
where:
bonds (distance) C4'-P energy: -28.450
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -18.151
flat angles P-C4'-P energy: -12.570
tors. eta vs tors. theta energy: -3.798
Dist. restrs. and SS energy: 3.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -445.790696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.790696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.283742 (E_RNA)
where:
Base-Base interactions energy: -311.229
where: short stacking energy: -119.779
Base-Backbone interact. energy: -0.592
local terms energy: -135.462497
where:
bonds (distance) C4'-P energy: -30.136
bonds (distance) P-C4' energy: -29.665
flat angles C4'-P-C4' energy: -28.347
flat angles P-C4'-P energy: -20.922
tors. eta vs tors. theta energy: -26.393
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -413.623019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.623019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.023693 (E_RNA)
where:
Base-Base interactions energy: -287.320
where: short stacking energy: -125.632
Base-Backbone interact. energy: -0.716
local terms energy: -127.775395
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -26.462
flat angles C4'-P-C4' energy: -28.268
flat angles P-C4'-P energy: -17.572
tors. eta vs tors. theta energy: -31.635
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -407.240821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.240821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.740765 (E_RNA)
where:
Base-Base interactions energy: -287.303
where: short stacking energy: -118.681
Base-Backbone interact. energy: -0.479
local terms energy: -127.958787
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -22.905
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -15.753
tors. eta vs tors. theta energy: -33.356
Dist. restrs. and SS energy: 8.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -427.855013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.855013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.508288 (E_RNA)
where:
Base-Base interactions energy: -294.542
where: short stacking energy: -119.712
Base-Backbone interact. energy: -1.605
local terms energy: -132.455439
where:
bonds (distance) C4'-P energy: -25.957
bonds (distance) P-C4' energy: -23.160
flat angles C4'-P-C4' energy: -30.876
flat angles P-C4'-P energy: -19.103
tors. eta vs tors. theta energy: -33.360
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -310.606787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.606787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.547308 (E_RNA)
where:
Base-Base interactions energy: -218.835
where: short stacking energy: -93.513
Base-Backbone interact. energy: -0.104
local terms energy: -94.607847
where:
bonds (distance) C4'-P energy: -24.110
bonds (distance) P-C4' energy: -15.967
flat angles C4'-P-C4' energy: -29.087
flat angles P-C4'-P energy: -14.033
tors. eta vs tors. theta energy: -11.410
Dist. restrs. and SS energy: 2.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -314.013268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.013268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.743075 (E_RNA)
where:
Base-Base interactions energy: -196.597
where: short stacking energy: -88.755
Base-Backbone interact. energy: -0.723
local terms energy: -117.423093
where:
bonds (distance) C4'-P energy: -20.380
bonds (distance) P-C4' energy: -29.647
flat angles C4'-P-C4' energy: -25.334
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -21.742
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -307.782636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.782636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.615936 (E_RNA)
where:
Base-Base interactions energy: -192.827
where: short stacking energy: -93.308
Base-Backbone interact. energy: -0.575
local terms energy: -116.213814
where:
bonds (distance) C4'-P energy: -22.083
bonds (distance) P-C4' energy: -29.100
flat angles C4'-P-C4' energy: -23.417
flat angles P-C4'-P energy: -18.828
tors. eta vs tors. theta energy: -22.787
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -266.889750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.889750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.944433 (E_RNA)
where:
Base-Base interactions energy: -166.335
where: short stacking energy: -68.391
Base-Backbone interact. energy: 0.646
local terms energy: -104.997215
where:
bonds (distance) C4'-P energy: -29.329
bonds (distance) P-C4' energy: -26.766
flat angles C4'-P-C4' energy: -23.373
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: -11.004
Dist. restrs. and SS energy: 3.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -452.588043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.588043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.539192 (E_RNA)
where:
Base-Base interactions energy: -324.147
where: short stacking energy: -115.738
Base-Backbone interact. energy: 2.460
local terms energy: -131.851477
where:
bonds (distance) C4'-P energy: -26.804
bonds (distance) P-C4' energy: -25.485
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -28.932
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -413.174259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.174259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.567522 (E_RNA)
where:
Base-Base interactions energy: -287.793
where: short stacking energy: -116.611
Base-Backbone interact. energy: -1.730
local terms energy: -125.710581
where:
bonds (distance) C4'-P energy: -25.287
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -26.969
flat angles P-C4'-P energy: -17.185
tors. eta vs tors. theta energy: -27.281
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -423.205899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.205899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.276555 (E_RNA)
where:
Base-Base interactions energy: -289.862
where: short stacking energy: -120.934
Base-Backbone interact. energy: -1.052
local terms energy: -133.363081
where:
bonds (distance) C4'-P energy: -20.266
bonds (distance) P-C4' energy: -31.638
flat angles C4'-P-C4' energy: -30.664
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -36.203
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -404.355406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.355406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.983355 (E_RNA)
where:
Base-Base interactions energy: -281.847
where: short stacking energy: -123.772
Base-Backbone interact. energy: -1.022
local terms energy: -128.114609
where:
bonds (distance) C4'-P energy: -25.259
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -28.085
flat angles P-C4'-P energy: -12.205
tors. eta vs tors. theta energy: -34.063
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: 5, replica: 5
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -311.745764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.745764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.519022 (E_RNA)
where:
Base-Base interactions energy: -199.447
where: short stacking energy: -77.758
Base-Backbone interact. energy: -0.174
local terms energy: -112.898627
where:
bonds (distance) C4'-P energy: -22.310
bonds (distance) P-C4' energy: -29.056
flat angles C4'-P-C4' energy: -32.553
flat angles P-C4'-P energy: -13.662
tors. eta vs tors. theta energy: -15.318
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -294.715085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.715085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.114206 (E_RNA)
where:
Base-Base interactions energy: -202.000
where: short stacking energy: -92.293
Base-Backbone interact. energy: -0.087
local terms energy: -101.027348
where:
bonds (distance) C4'-P energy: -23.849
bonds (distance) P-C4' energy: -26.880
flat angles C4'-P-C4' energy: -15.737
flat angles P-C4'-P energy: -16.124
tors. eta vs tors. theta energy: -18.437
Dist. restrs. and SS energy: 8.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -296.966609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.966609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.088358 (E_RNA)
where:
Base-Base interactions energy: -194.680
where: short stacking energy: -82.260
Base-Backbone interact. energy: -0.756
local terms energy: -105.651695
where:
bonds (distance) C4'-P energy: -22.947
bonds (distance) P-C4' energy: -19.500
flat angles C4'-P-C4' energy: -22.316
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -20.036
Dist. restrs. and SS energy: 4.122 (S_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: 360
Temperature: 1.350000
Total energy: -265.047931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.047931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.931153 (E_RNA)
where:
Base-Base interactions energy: -171.180
where: short stacking energy: -63.668
Base-Backbone interact. energy: -0.253
local terms energy: -97.497346
where:
bonds (distance) C4'-P energy: -21.694
bonds (distance) P-C4' energy: -32.219
flat angles C4'-P-C4' energy: -20.762
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -6.523
Dist. restrs. and SS energy: 3.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -447.171546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.171546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.629211 (E_RNA)
where:
Base-Base interactions energy: -320.729
where: short stacking energy: -125.282
Base-Backbone interact. energy: 0.533
local terms energy: -128.432886
where:
bonds (distance) C4'-P energy: -25.636
bonds (distance) P-C4' energy: -21.561
flat angles C4'-P-C4' energy: -32.072
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -27.706
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: 2, replica: 2
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -420.462058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.462058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.183122 (E_RNA)
where:
Base-Base interactions energy: -288.004
where: short stacking energy: -119.358
Base-Backbone interact. energy: -0.738
local terms energy: -132.440371
where:
bonds (distance) C4'-P energy: -27.134
bonds (distance) P-C4' energy: -24.567
flat angles C4'-P-C4' energy: -27.598
flat angles P-C4'-P energy: -21.036
tors. eta vs tors. theta energy: -32.105
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -405.101158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.101158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.246029 (E_RNA)
where:
Base-Base interactions energy: -279.497
where: short stacking energy: -112.604
Base-Backbone interact. energy: -1.228
local terms energy: -127.521369
where:
bonds (distance) C4'-P energy: -20.665
bonds (distance) P-C4' energy: -29.487
flat angles C4'-P-C4' energy: -24.570
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: -31.608
Dist. restrs. and SS energy: 3.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -411.112602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.112602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.411035 (E_RNA)
where:
Base-Base interactions energy: -287.771
where: short stacking energy: -119.337
Base-Backbone interact. energy: -1.240
local terms energy: -127.399939
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -25.691
flat angles P-C4'-P energy: -14.281
tors. eta vs tors. theta energy: -33.535
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: 361
Temperature: 1.157143
Total energy: -315.605533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.605533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.004539 (E_RNA)
where:
Base-Base interactions energy: -206.103
where: short stacking energy: -89.633
Base-Backbone interact. energy: -0.850
local terms energy: -110.052441
where:
bonds (distance) C4'-P energy: -17.265
bonds (distance) P-C4' energy: -27.548
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -17.462
tors. eta vs tors. theta energy: -19.061
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: 6, replica: 6
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -299.196122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.196122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.710368 (E_RNA)
where:
Base-Base interactions energy: -200.200
where: short stacking energy: -91.456
Base-Backbone interact. energy: -0.731
local terms energy: -106.779628
where:
bonds (distance) C4'-P energy: -30.090
bonds (distance) P-C4' energy: -24.676
flat angles C4'-P-C4' energy: -22.666
flat angles P-C4'-P energy: -9.208
tors. eta vs tors. theta energy: -20.140
Dist. restrs. and SS energy: 8.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -280.152492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.152492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.670089 (E_RNA)
where:
Base-Base interactions energy: -169.012
where: short stacking energy: -78.129
Base-Backbone interact. energy: -0.462
local terms energy: -116.196001
where:
bonds (distance) C4'-P energy: -28.734
bonds (distance) P-C4' energy: -28.219
flat angles C4'-P-C4' energy: -20.540
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -16.201
Dist. restrs. and SS energy: 5.518 (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: 8
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -276.921510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.921510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.730557 (E_RNA)
where:
Base-Base interactions energy: -181.341
where: short stacking energy: -74.849
Base-Backbone interact. energy: -0.764
local terms energy: -95.625774
where:
bonds (distance) C4'-P energy: -16.130
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -19.608
flat angles P-C4'-P energy: -20.582
tors. eta vs tors. theta energy: -11.759
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -438.335877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.335877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.862528 (E_RNA)
where:
Base-Base interactions energy: -314.039
where: short stacking energy: -125.375
Base-Backbone interact. energy: -0.289
local terms energy: -126.534716
where:
bonds (distance) C4'-P energy: -29.859
bonds (distance) P-C4' energy: -25.380
flat angles C4'-P-C4' energy: -30.225
flat angles P-C4'-P energy: -15.383
tors. eta vs tors. theta energy: -25.688
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -414.110301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.110301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.940907 (E_RNA)
where:
Base-Base interactions energy: -284.000
where: short stacking energy: -111.768
Base-Backbone interact. energy: -1.291
local terms energy: -129.649865
where:
bonds (distance) C4'-P energy: -25.938
bonds (distance) P-C4' energy: -24.740
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -20.390
tors. eta vs tors. theta energy: -30.133
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -419.933734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.933734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.885262 (E_RNA)
where:
Base-Base interactions energy: -285.939
where: short stacking energy: -120.786
Base-Backbone interact. energy: -1.002
local terms energy: -134.944661
where:
bonds (distance) C4'-P energy: -21.988
bonds (distance) P-C4' energy: -32.568
flat angles C4'-P-C4' energy: -25.560
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -32.594
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -378.884044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.884044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.325611 (E_RNA)
where:
Base-Base interactions energy: -257.351
where: short stacking energy: -104.969
Base-Backbone interact. energy: -0.127
local terms energy: -126.847904
where:
bonds (distance) C4'-P energy: -15.095
bonds (distance) P-C4' energy: -29.511
flat angles C4'-P-C4' energy: -28.460
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -32.192
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: 5, replica: 6
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -294.627537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.627537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.605019 (E_RNA)
where:
Base-Base interactions energy: -194.965
where: short stacking energy: -81.472
Base-Backbone interact. energy: -0.954
local terms energy: -100.686287
where:
bonds (distance) C4'-P energy: -20.012
bonds (distance) P-C4' energy: -25.816
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -14.005
tors. eta vs tors. theta energy: -11.678
Dist. restrs. and SS energy: 1.977 (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: 5
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -310.046571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.046571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.898687 (E_RNA)
where:
Base-Base interactions energy: -217.500
where: short stacking energy: -95.327
Base-Backbone interact. energy: 0.139
local terms energy: -94.537757
where:
bonds (distance) C4'-P energy: -19.777
bonds (distance) P-C4' energy: -18.562
flat angles C4'-P-C4' energy: -27.129
flat angles P-C4'-P energy: -14.130
tors. eta vs tors. theta energy: -14.940
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -274.025683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.025683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.490028 (E_RNA)
where:
Base-Base interactions energy: -180.535
where: short stacking energy: -80.635
Base-Backbone interact. energy: -0.144
local terms energy: -95.811172
where:
bonds (distance) C4'-P energy: -17.861
bonds (distance) P-C4' energy: -20.660
flat angles C4'-P-C4' energy: -20.939
flat angles P-C4'-P energy: -17.029
tors. eta vs tors. theta energy: -19.322
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: 8, replica: 8
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -274.095651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.095651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.934931 (E_RNA)
where:
Base-Base interactions energy: -187.250
where: short stacking energy: -82.976
Base-Backbone interact. energy: 1.103
local terms energy: -90.787648
where:
bonds (distance) C4'-P energy: -18.200
bonds (distance) P-C4' energy: -24.161
flat angles C4'-P-C4' energy: -17.595
flat angles P-C4'-P energy: -13.991
tors. eta vs tors. theta energy: -16.841
Dist. restrs. and SS energy: 2.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -437.379697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.379697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.403100 (E_RNA)
where:
Base-Base interactions energy: -306.451
where: short stacking energy: -123.398
Base-Backbone interact. energy: 0.240
local terms energy: -133.191496
where:
bonds (distance) C4'-P energy: -24.370
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -31.252
flat angles P-C4'-P energy: -22.639
tors. eta vs tors. theta energy: -26.958
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -419.732758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.732758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.542370 (E_RNA)
where:
Base-Base interactions energy: -285.700
where: short stacking energy: -118.290
Base-Backbone interact. energy: -0.892
local terms energy: -134.950009
where:
bonds (distance) C4'-P energy: -24.795
bonds (distance) P-C4' energy: -28.106
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -21.960
tors. eta vs tors. theta energy: -31.485
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -410.791311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.791311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.180424 (E_RNA)
where:
Base-Base interactions energy: -288.759
where: short stacking energy: -122.421
Base-Backbone interact. energy: -1.072
local terms energy: -122.348925
where:
bonds (distance) C4'-P energy: -21.014
bonds (distance) P-C4' energy: -29.000
flat angles C4'-P-C4' energy: -25.696
flat angles P-C4'-P energy: -20.766
tors. eta vs tors. theta energy: -25.873
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: 1
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -383.150116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.150116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.724431 (E_RNA)
where:
Base-Base interactions energy: -261.473
where: short stacking energy: -113.662
Base-Backbone interact. energy: -0.878
local terms energy: -127.374130
where:
bonds (distance) C4'-P energy: -24.240
bonds (distance) P-C4' energy: -23.674
flat angles C4'-P-C4' energy: -33.621
flat angles P-C4'-P energy: -19.508
tors. eta vs tors. theta energy: -26.331
Dist. restrs. and SS energy: 6.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -297.184722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.184722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.738413 (E_RNA)
where:
Base-Base interactions energy: -183.694
where: short stacking energy: -73.225
Base-Backbone interact. energy: 1.352
local terms energy: -117.396410
where:
bonds (distance) C4'-P energy: -30.223
bonds (distance) P-C4' energy: -29.700
flat angles C4'-P-C4' energy: -22.230
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -17.375
Dist. restrs. and SS energy: 2.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -287.056003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.056003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.278481 (E_RNA)
where:
Base-Base interactions energy: -202.351
where: short stacking energy: -98.776
Base-Backbone interact. energy: -0.337
local terms energy: -86.591172
where:
bonds (distance) C4'-P energy: -19.838
bonds (distance) P-C4' energy: -17.384
flat angles C4'-P-C4' energy: -23.133
flat angles P-C4'-P energy: -6.825
tors. eta vs tors. theta energy: -19.410
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -283.858823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.858823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.595687 (E_RNA)
where:
Base-Base interactions energy: -186.125
where: short stacking energy: -77.891
Base-Backbone interact. energy: -0.654
local terms energy: -98.816369
where:
bonds (distance) C4'-P energy: -26.385
bonds (distance) P-C4' energy: -23.300
flat angles C4'-P-C4' energy: -18.853
flat angles P-C4'-P energy: -13.560
tors. eta vs tors. theta energy: -16.718
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: 8, replica: 8
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -277.787960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.787960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.255637 (E_RNA)
where:
Base-Base interactions energy: -186.169
where: short stacking energy: -80.091
Base-Backbone interact. energy: 3.274
local terms energy: -96.361276
where:
bonds (distance) C4'-P energy: -22.932
bonds (distance) P-C4' energy: -26.378
flat angles C4'-P-C4' energy: -22.498
flat angles P-C4'-P energy: -12.974
tors. eta vs tors. theta energy: -11.579
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: 1, replica: 2
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -441.540984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.540984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.036159 (E_RNA)
where:
Base-Base interactions energy: -307.462
where: short stacking energy: -134.523
Base-Backbone interact. energy: -0.980
local terms energy: -133.594185
where:
bonds (distance) C4'-P energy: -23.499
bonds (distance) P-C4' energy: -29.829
flat angles C4'-P-C4' energy: -25.628
flat angles P-C4'-P energy: -18.580
tors. eta vs tors. theta energy: -36.058
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -441.358090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.358090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.444244 (E_RNA)
where:
Base-Base interactions energy: -313.577
where: short stacking energy: -131.501
Base-Backbone interact. energy: 1.102
local terms energy: -129.969806
where:
bonds (distance) C4'-P energy: -22.091
bonds (distance) P-C4' energy: -27.320
flat angles C4'-P-C4' energy: -28.617
flat angles P-C4'-P energy: -24.376
tors. eta vs tors. theta energy: -27.566
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: 3, replica: 4
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -413.511467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.511467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.177433 (E_RNA)
where:
Base-Base interactions energy: -290.429
where: short stacking energy: -128.323
Base-Backbone interact. energy: 0.283
local terms energy: -127.172752
where:
bonds (distance) C4'-P energy: -30.643
bonds (distance) P-C4' energy: -28.343
flat angles C4'-P-C4' energy: -15.898
flat angles P-C4'-P energy: -18.790
tors. eta vs tors. theta energy: -33.498
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.141 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -378.665293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.665293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.725370 (E_RNA)
where:
Base-Base interactions energy: -261.595
where: short stacking energy: -109.214
Base-Backbone interact. energy: -0.340
local terms energy: -124.790458
where:
bonds (distance) C4'-P energy: -19.668
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -30.115
flat angles P-C4'-P energy: -17.357
tors. eta vs tors. theta energy: -27.320
Dist. restrs. and SS energy: 8.060 (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: 7
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -332.462246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.462246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.962756 (E_RNA)
where:
Base-Base interactions energy: -213.217
where: short stacking energy: -91.779
Base-Backbone interact. energy: -2.013
local terms energy: -119.732608
where:
bonds (distance) C4'-P energy: -20.396
bonds (distance) P-C4' energy: -24.842
flat angles C4'-P-C4' energy: -27.074
flat angles P-C4'-P energy: -19.642
tors. eta vs tors. theta energy: -27.779
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: 6, replica: 6
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -317.484994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.484994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.220037 (E_RNA)
where:
Base-Base interactions energy: -217.332
where: short stacking energy: -100.163
Base-Backbone interact. energy: -1.203
local terms energy: -100.684706
where:
bonds (distance) C4'-P energy: -11.324
bonds (distance) P-C4' energy: -27.126
flat angles C4'-P-C4' energy: -26.632
flat angles P-C4'-P energy: -15.036
tors. eta vs tors. theta energy: -20.566
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -286.530789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.530789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.873984 (E_RNA)
where:
Base-Base interactions energy: -190.470
where: short stacking energy: -79.010
Base-Backbone interact. energy: 3.874
local terms energy: -102.689487
where:
bonds (distance) C4'-P energy: -20.236
bonds (distance) P-C4' energy: -27.603
flat angles C4'-P-C4' energy: -25.166
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -10.029
Dist. restrs. and SS energy: 2.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -277.712541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.712541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.261070 (E_RNA)
where:
Base-Base interactions energy: -183.379
where: short stacking energy: -79.899
Base-Backbone interact. energy: 0.366
local terms energy: -97.247849
where:
bonds (distance) C4'-P energy: -21.561
bonds (distance) P-C4' energy: -21.037
flat angles C4'-P-C4' energy: -23.799
flat angles P-C4'-P energy: -16.759
tors. eta vs tors. theta energy: -14.091
Dist. restrs. and SS energy: 2.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -462.094817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.094817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.416046 (E_RNA)
where:
Base-Base interactions energy: -316.562
where: short stacking energy: -134.803
Base-Backbone interact. energy: -1.847
local terms energy: -145.007249
where:
bonds (distance) C4'-P energy: -24.551
bonds (distance) P-C4' energy: -30.568
flat angles C4'-P-C4' energy: -31.182
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -36.407
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: 2, replica: 3
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -451.196469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.196469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.029959 (E_RNA)
where:
Base-Base interactions energy: -310.244
where: short stacking energy: -132.476
Base-Backbone interact. energy: -1.331
local terms energy: -141.455082
where:
bonds (distance) C4'-P energy: -25.805
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -25.339
tors. eta vs tors. theta energy: -30.604
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -424.258854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.258854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.453457 (E_RNA)
where:
Base-Base interactions energy: -295.576
where: short stacking energy: -122.479
Base-Backbone interact. energy: 0.160
local terms energy: -131.551736
where:
bonds (distance) C4'-P energy: -22.878
bonds (distance) P-C4' energy: -22.621
flat angles C4'-P-C4' energy: -31.011
flat angles P-C4'-P energy: -23.122
tors. eta vs tors. theta energy: -31.919
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -380.834234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.834234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.489243 (E_RNA)
where:
Base-Base interactions energy: -260.039
where: short stacking energy: -114.332
Base-Backbone interact. energy: 0.617
local terms energy: -129.067237
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -27.174
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -18.503
tors. eta vs tors. theta energy: -25.111
Dist. restrs. and SS energy: 7.655 (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: 365
Temperature: 1.157143
Total energy: -305.786364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.786364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.338967 (E_RNA)
where:
Base-Base interactions energy: -197.260
where: short stacking energy: -89.434
Base-Backbone interact. energy: -0.808
local terms energy: -109.270721
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -21.077
flat angles C4'-P-C4' energy: -22.817
flat angles P-C4'-P energy: -15.611
tors. eta vs tors. theta energy: -24.145
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -310.875838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.875838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.259514 (E_RNA)
where:
Base-Base interactions energy: -206.513
where: short stacking energy: -84.574
Base-Backbone interact. energy: -0.830
local terms energy: -103.916270
where:
bonds (distance) C4'-P energy: -15.846
bonds (distance) P-C4' energy: -25.844
flat angles C4'-P-C4' energy: -25.243
flat angles P-C4'-P energy: -21.341
tors. eta vs tors. theta energy: -15.643
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -306.877305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.877305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.756004 (E_RNA)
where:
Base-Base interactions energy: -199.926
where: short stacking energy: -85.069
Base-Backbone interact. energy: -0.598
local terms energy: -109.232142
where:
bonds (distance) C4'-P energy: -22.514
bonds (distance) P-C4' energy: -24.742
flat angles C4'-P-C4' energy: -25.294
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -17.373
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -279.671897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.671897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.715659 (E_RNA)
where:
Base-Base interactions energy: -181.713
where: short stacking energy: -71.421
Base-Backbone interact. energy: -0.786
local terms energy: -104.216113
where:
bonds (distance) C4'-P energy: -23.383
bonds (distance) P-C4' energy: -26.026
flat angles C4'-P-C4' energy: -29.428
flat angles P-C4'-P energy: -10.562
tors. eta vs tors. theta energy: -14.816
Dist. restrs. and SS energy: 7.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -444.546458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.546458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.823229 (E_RNA)
where:
Base-Base interactions energy: -308.510
where: short stacking energy: -120.441
Base-Backbone interact. energy: -1.069
local terms energy: -136.243943
where:
bonds (distance) C4'-P energy: -20.439
bonds (distance) P-C4' energy: -29.430
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -33.275
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: 2, replica: 2
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -420.649155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.649155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.554427 (E_RNA)
where:
Base-Base interactions energy: -297.909
where: short stacking energy: -130.365
Base-Backbone interact. energy: -1.161
local terms energy: -122.483825
where:
bonds (distance) C4'-P energy: -16.027
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -25.436
flat angles P-C4'-P energy: -19.792
tors. eta vs tors. theta energy: -32.221
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: 3, replica: 4
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -422.543932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.543932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.655636 (E_RNA)
where:
Base-Base interactions energy: -297.697
where: short stacking energy: -124.057
Base-Backbone interact. energy: 0.229
local terms energy: -129.699333
where:
bonds (distance) C4'-P energy: -22.476
bonds (distance) P-C4' energy: -30.973
flat angles C4'-P-C4' energy: -25.775
flat angles P-C4'-P energy: -19.393
tors. eta vs tors. theta energy: -31.082
Dist. restrs. and SS energy: 3.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -365.100689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.100689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.744713 (E_RNA)
where:
Base-Base interactions energy: -252.536
where: short stacking energy: -102.810
Base-Backbone interact. energy: -1.154
local terms energy: -120.054564
where:
bonds (distance) C4'-P energy: -24.379
bonds (distance) P-C4' energy: -28.995
flat angles C4'-P-C4' energy: -23.977
flat angles P-C4'-P energy: -17.866
tors. eta vs tors. theta energy: -24.837
Dist. restrs. and SS energy: 8.644 (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: 8
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -336.087955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.087955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.428569 (E_RNA)
where:
Base-Base interactions energy: -226.910
where: short stacking energy: -106.063
Base-Backbone interact. energy: -0.161
local terms energy: -109.357949
where:
bonds (distance) C4'-P energy: -20.126
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -29.629
flat angles P-C4'-P energy: -11.161
tors. eta vs tors. theta energy: -22.315
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: 366
Temperature: 1.221429
Total energy: -294.295550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.295550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.023141 (E_RNA)
where:
Base-Base interactions energy: -182.105
where: short stacking energy: -83.032
Base-Backbone interact. energy: -0.168
local terms energy: -113.749618
where:
bonds (distance) C4'-P energy: -23.194
bonds (distance) P-C4' energy: -27.707
flat angles C4'-P-C4' energy: -23.922
flat angles P-C4'-P energy: -19.139
tors. eta vs tors. theta energy: -19.788
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -281.278191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.278191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.461823 (E_RNA)
where:
Base-Base interactions energy: -186.939
where: short stacking energy: -82.444
Base-Backbone interact. energy: 2.841
local terms energy: -98.363117
where:
bonds (distance) C4'-P energy: -27.156
bonds (distance) P-C4' energy: -24.628
flat angles C4'-P-C4' energy: -15.684
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -17.891
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: 8, replica: 6
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -276.501440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.501440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.136841 (E_RNA)
where:
Base-Base interactions energy: -178.695
where: short stacking energy: -80.397
Base-Backbone interact. energy: 1.924
local terms energy: -102.365836
where:
bonds (distance) C4'-P energy: -23.525
bonds (distance) P-C4' energy: -21.221
flat angles C4'-P-C4' energy: -26.191
flat angles P-C4'-P energy: -16.422
tors. eta vs tors. theta energy: -15.007
Dist. restrs. and SS energy: 2.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -456.100015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.100015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.783417 (E_RNA)
where:
Base-Base interactions energy: -321.569
where: short stacking energy: -129.314
Base-Backbone interact. energy: -1.113
local terms energy: -135.101528
where:
bonds (distance) C4'-P energy: -26.605
bonds (distance) P-C4' energy: -29.248
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -20.927
tors. eta vs tors. theta energy: -28.814
Dist. restrs. and SS energy: 1.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -401.467334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.467334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.124512 (E_RNA)
where:
Base-Base interactions energy: -279.708
where: short stacking energy: -115.870
Base-Backbone interact. energy: -0.695
local terms energy: -122.721333
where:
bonds (distance) C4'-P energy: -27.188
bonds (distance) P-C4' energy: -26.186
flat angles C4'-P-C4' energy: -29.616
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -27.846
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: 3, replica: 4
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -408.579066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.579066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.800479 (E_RNA)
where:
Base-Base interactions energy: -273.188
where: short stacking energy: -117.148
Base-Backbone interact. energy: -0.170
local terms energy: -137.925158
where:
bonds (distance) C4'-P energy: -29.978
bonds (distance) P-C4' energy: -23.431
flat angles C4'-P-C4' energy: -28.733
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -34.703
Dist. restrs. and SS energy: 2.221 (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: 1
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -393.916912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.916912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.412245 (E_RNA)
where:
Base-Base interactions energy: -282.496
where: short stacking energy: -126.904
Base-Backbone interact. energy: -0.015
local terms energy: -120.901474
where:
bonds (distance) C4'-P energy: -19.389
bonds (distance) P-C4' energy: -28.883
flat angles C4'-P-C4' energy: -31.980
flat angles P-C4'-P energy: -11.990
tors. eta vs tors. theta energy: -28.659
Dist. restrs. and SS energy: 9.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -322.825355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.825355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.742960 (E_RNA)
where:
Base-Base interactions energy: -210.221
where: short stacking energy: -87.181
Base-Backbone interact. energy: 1.532
local terms energy: -115.871770
where:
bonds (distance) C4'-P energy: -25.436
bonds (distance) P-C4' energy: -27.015
flat angles C4'-P-C4' energy: -29.896
flat angles P-C4'-P energy: -15.557
tors. eta vs tors. theta energy: -17.968
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -313.863745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.863745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.841057 (E_RNA)
where:
Base-Base interactions energy: -201.343
where: short stacking energy: -100.474
Base-Backbone interact. energy: -0.934
local terms energy: -113.563979
where:
bonds (distance) C4'-P energy: -24.663
bonds (distance) P-C4' energy: -21.842
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -16.403
tors. eta vs tors. theta energy: -21.534
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -277.105150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.105150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.792848 (E_RNA)
where:
Base-Base interactions energy: -191.013
where: short stacking energy: -75.418
Base-Backbone interact. energy: 1.487
local terms energy: -88.267238
where:
bonds (distance) C4'-P energy: -19.116
bonds (distance) P-C4' energy: -22.874
flat angles C4'-P-C4' energy: -23.032
flat angles P-C4'-P energy: -7.958
tors. eta vs tors. theta energy: -15.287
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: 8, replica: 6
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -277.519699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.519699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.038017 (E_RNA)
where:
Base-Base interactions energy: -180.534
where: short stacking energy: -71.424
Base-Backbone interact. energy: -1.075
local terms energy: -99.429433
where:
bonds (distance) C4'-P energy: -19.996
bonds (distance) P-C4' energy: -15.073
flat angles C4'-P-C4' energy: -26.393
flat angles P-C4'-P energy: -15.417
tors. eta vs tors. theta energy: -22.550
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: 1, replica: 3
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -450.827924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.827924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.262925 (E_RNA)
where:
Base-Base interactions energy: -318.806
where: short stacking energy: -123.183
Base-Backbone interact. energy: -1.314
local terms energy: -133.142286
where:
bonds (distance) C4'-P energy: -25.154
bonds (distance) P-C4' energy: -30.837
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -25.423
Dist. restrs. and SS energy: 2.435 (S_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: 368
Temperature: 0.964286
Total energy: -413.764327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.764327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.092360 (E_RNA)
where:
Base-Base interactions energy: -285.994
where: short stacking energy: -123.390
Base-Backbone interact. energy: -1.048
local terms energy: -129.581388
where:
bonds (distance) C4'-P energy: -29.364
bonds (distance) P-C4' energy: -25.873
flat angles C4'-P-C4' energy: -27.787
flat angles P-C4'-P energy: -16.139
tors. eta vs tors. theta energy: -30.419
Dist. restrs. and SS energy: 2.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -399.909742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.909742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.287548 (E_RNA)
where:
Base-Base interactions energy: -286.417
where: short stacking energy: -124.794
Base-Backbone interact. energy: 0.376
local terms energy: -122.246398
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -23.299
flat angles C4'-P-C4' energy: -24.836
flat angles P-C4'-P energy: -19.828
tors. eta vs tors. theta energy: -29.715
Dist. restrs. and SS energy: 8.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -417.651194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.651194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.941040 (E_RNA)
where:
Base-Base interactions energy: -283.948
where: short stacking energy: -128.230
Base-Backbone interact. energy: -0.782
local terms energy: -134.211112
where:
bonds (distance) C4'-P energy: -28.956
bonds (distance) P-C4' energy: -25.654
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -16.180
tors. eta vs tors. theta energy: -35.358
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -319.576529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.576529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.049123 (E_RNA)
where:
Base-Base interactions energy: -214.625
where: short stacking energy: -105.546
Base-Backbone interact. energy: -1.010
local terms energy: -110.414066
where:
bonds (distance) C4'-P energy: -20.253
bonds (distance) P-C4' energy: -23.330
flat angles C4'-P-C4' energy: -23.957
flat angles P-C4'-P energy: -20.593
tors. eta vs tors. theta energy: -22.281
Dist. restrs. and SS energy: 6.473 (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: 8
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -316.295769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.295769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.688313 (E_RNA)
where:
Base-Base interactions energy: -211.819
where: short stacking energy: -96.524
Base-Backbone interact. energy: -0.636
local terms energy: -105.459187
where:
bonds (distance) C4'-P energy: -26.267
bonds (distance) P-C4' energy: -24.032
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -11.353
tors. eta vs tors. theta energy: -15.005
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -271.959417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.959417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.046653 (E_RNA)
where:
Base-Base interactions energy: -182.756
where: short stacking energy: -70.426
Base-Backbone interact. energy: 1.366
local terms energy: -93.657175
where:
bonds (distance) C4'-P energy: -16.832
bonds (distance) P-C4' energy: -17.724
flat angles C4'-P-C4' energy: -19.400
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -17.130
Dist. restrs. and SS energy: 3.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -288.004822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.004822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.257505 (E_RNA)
where:
Base-Base interactions energy: -188.207
where: short stacking energy: -81.581
Base-Backbone interact. energy: 1.611
local terms energy: -104.661489
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -18.145
flat angles C4'-P-C4' energy: -23.504
flat angles P-C4'-P energy: -16.162
tors. eta vs tors. theta energy: -17.557
Dist. restrs. and SS energy: 3.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -453.366429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.366429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.392640 (E_RNA)
where:
Base-Base interactions energy: -325.060
where: short stacking energy: -130.613
Base-Backbone interact. energy: -0.418
local terms energy: -129.915001
where:
bonds (distance) C4'-P energy: -28.108
bonds (distance) P-C4' energy: -23.074
flat angles C4'-P-C4' energy: -28.266
flat angles P-C4'-P energy: -20.661
tors. eta vs tors. theta energy: -29.805
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -439.249069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.249069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.317889 (E_RNA)
where:
Base-Base interactions energy: -308.697
where: short stacking energy: -125.623
Base-Backbone interact. energy: -2.002
local terms energy: -132.299738
where:
bonds (distance) C4'-P energy: -23.327
bonds (distance) P-C4' energy: -23.446
flat angles C4'-P-C4' energy: -33.385
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -31.909
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -406.378608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.378608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.378243 (E_RNA)
where:
Base-Base interactions energy: -284.486
where: short stacking energy: -134.007
Base-Backbone interact. energy: 0.086
local terms energy: -130.978337
where:
bonds (distance) C4'-P energy: -24.073
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -23.091
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -32.799
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: 4, replica: 4
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -415.251732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.251732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.183003 (E_RNA)
where:
Base-Base interactions energy: -279.349
where: short stacking energy: -122.490
Base-Backbone interact. energy: -0.691
local terms energy: -137.142742
where:
bonds (distance) C4'-P energy: -32.191
bonds (distance) P-C4' energy: -31.524
flat angles C4'-P-C4' energy: -26.586
flat angles P-C4'-P energy: -15.165
tors. eta vs tors. theta energy: -31.676
Dist. restrs. and SS energy: 1.931 (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: 369
Temperature: 1.157143
Total energy: -306.015384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.015384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.069081 (E_RNA)
where:
Base-Base interactions energy: -202.501
where: short stacking energy: -90.368
Base-Backbone interact. energy: -0.856
local terms energy: -107.712340
where:
bonds (distance) C4'-P energy: -25.837
bonds (distance) P-C4' energy: -22.829
flat angles C4'-P-C4' energy: -29.251
flat angles P-C4'-P energy: -11.496
tors. eta vs tors. theta energy: -18.298
Dist. restrs. and SS energy: 5.054 (S_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: 369
Temperature: 1.221429
Total energy: -305.733574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.733574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.961631 (E_RNA)
where:
Base-Base interactions energy: -204.839
where: short stacking energy: -70.603
Base-Backbone interact. energy: -0.961
local terms energy: -101.733320
where:
bonds (distance) C4'-P energy: -20.259
bonds (distance) P-C4' energy: -22.717
flat angles C4'-P-C4' energy: -22.088
flat angles P-C4'-P energy: -20.451
tors. eta vs tors. theta energy: -16.218
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -271.679828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.679828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.638557 (E_RNA)
where:
Base-Base interactions energy: -173.386
where: short stacking energy: -73.494
Base-Backbone interact. energy: -0.098
local terms energy: -99.154089
where:
bonds (distance) C4'-P energy: -24.524
bonds (distance) P-C4' energy: -24.429
flat angles C4'-P-C4' energy: -25.654
flat angles P-C4'-P energy: -10.013
tors. eta vs tors. theta energy: -14.533
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -308.355707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.355707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.283414 (E_RNA)
where:
Base-Base interactions energy: -195.694
where: short stacking energy: -86.267
Base-Backbone interact. energy: 0.568
local terms energy: -114.156955
where:
bonds (distance) C4'-P energy: -26.969
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -27.966
flat angles P-C4'-P energy: -17.039
tors. eta vs tors. theta energy: -20.011
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: 1, replica: 3
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -466.470555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.470555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.002452 (E_RNA)
where:
Base-Base interactions energy: -324.695
where: short stacking energy: -132.660
Base-Backbone interact. energy: -0.437
local terms energy: -142.870620
where:
bonds (distance) C4'-P energy: -30.253
bonds (distance) P-C4' energy: -24.929
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -32.478
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -428.333728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.333728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.557780 (E_RNA)
where:
Base-Base interactions energy: -292.169
where: short stacking energy: -120.562
Base-Backbone interact. energy: -1.792
local terms energy: -139.095012
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -30.154
flat angles C4'-P-C4' energy: -31.118
flat angles P-C4'-P energy: -21.887
tors. eta vs tors. theta energy: -28.911
Dist. restrs. and SS energy: 3.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -402.328343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.328343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.490047 (E_RNA)
where:
Base-Base interactions energy: -277.202
where: short stacking energy: -110.596
Base-Backbone interact. energy: -0.989
local terms energy: -129.298943
where:
bonds (distance) C4'-P energy: -25.541
bonds (distance) P-C4' energy: -23.292
flat angles C4'-P-C4' energy: -29.593
flat angles P-C4'-P energy: -19.854
tors. eta vs tors. theta energy: -31.019
Dist. restrs. and SS energy: 5.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -373.103775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.103775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.042222 (E_RNA)
where:
Base-Base interactions energy: -258.148
where: short stacking energy: -110.883
Base-Backbone interact. energy: 0.116
local terms energy: -117.055328
where:
bonds (distance) C4'-P energy: -24.688
bonds (distance) P-C4' energy: -25.003
flat angles C4'-P-C4' energy: -28.424
flat angles P-C4'-P energy: -16.798
tors. eta vs tors. theta energy: -22.141
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -307.751595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.751595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.952575 (E_RNA)
where:
Base-Base interactions energy: -204.963
where: short stacking energy: -87.812
Base-Backbone interact. energy: -0.169
local terms energy: -106.098802
where:
bonds (distance) C4'-P energy: -21.161
bonds (distance) P-C4' energy: -26.716
flat angles C4'-P-C4' energy: -25.376
flat angles P-C4'-P energy: -17.599
tors. eta vs tors. theta energy: -15.247
Dist. restrs. and SS energy: 3.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -288.100064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.100064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.815777 (E_RNA)
where:
Base-Base interactions energy: -188.723
where: short stacking energy: -84.718
Base-Backbone interact. energy: 0.391
local terms energy: -102.483429
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -21.100
flat angles C4'-P-C4' energy: -21.639
flat angles P-C4'-P energy: -17.847
tors. eta vs tors. theta energy: -15.664
Dist. restrs. and SS energy: 2.716 (S_DIST_RNA)
chem. 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: -299.809623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.809623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.818669 (E_RNA)
where:
Base-Base interactions energy: -198.733
where: short stacking energy: -93.179
Base-Backbone interact. energy: 1.019
local terms energy: -104.104250
where:
bonds (distance) C4'-P energy: -20.349
bonds (distance) P-C4' energy: -23.840
flat angles C4'-P-C4' energy: -23.463
flat angles P-C4'-P energy: -16.957
tors. eta vs tors. theta energy: -19.496
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: 8, replica: 6
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -274.611351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.611351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.653036 (E_RNA)
where:
Base-Base interactions energy: -181.537
where: short stacking energy: -73.887
Base-Backbone interact. energy: -1.771
local terms energy: -97.345484
where:
bonds (distance) C4'-P energy: -22.488
bonds (distance) P-C4' energy: -16.288
flat angles C4'-P-C4' energy: -27.093
flat angles P-C4'-P energy: -16.105
tors. eta vs tors. theta energy: -15.371
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: 1, replica: 3
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -451.659112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.659112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.046204 (E_RNA)
where:
Base-Base interactions energy: -317.659
where: short stacking energy: -130.084
Base-Backbone interact. energy: -0.671
local terms energy: -134.716885
where:
bonds (distance) C4'-P energy: -23.254
bonds (distance) P-C4' energy: -22.962
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -22.535
tors. eta vs tors. theta energy: -35.064
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: 2, replica: 2
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -436.448594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.448594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.648401 (E_RNA)
where:
Base-Base interactions energy: -311.738
where: short stacking energy: -123.238
Base-Backbone interact. energy: -0.911
local terms energy: -126.296402
where:
bonds (distance) C4'-P energy: -25.155
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -25.150
flat angles P-C4'-P energy: -13.158
tors. eta vs tors. theta energy: -33.432
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -410.709905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.709905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.558063 (E_RNA)
where:
Base-Base interactions energy: -284.078
where: short stacking energy: -123.785
Base-Backbone interact. energy: -0.878
local terms energy: -130.601752
where:
bonds (distance) C4'-P energy: -21.785
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -31.526
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -25.606
Dist. restrs. and SS energy: 4.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -390.208064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.208064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.661810 (E_RNA)
where:
Base-Base interactions energy: -283.881
where: short stacking energy: -114.430
Base-Backbone interact. energy: -0.184
local terms energy: -112.331064
where:
bonds (distance) C4'-P energy: -23.060
bonds (distance) P-C4' energy: -24.836
flat angles C4'-P-C4' energy: -22.807
flat angles P-C4'-P energy: -9.993
tors. eta vs tors. theta energy: -31.635
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.734 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 371
Temperature: 1.157143
Total energy: -303.615551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.615551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.682765 (E_RNA)
where:
Base-Base interactions energy: -209.807
where: short stacking energy: -82.566
Base-Backbone interact. energy: 0.084
local terms energy: -97.719775
where:
bonds (distance) C4'-P energy: -18.167
bonds (distance) P-C4' energy: -33.483
flat angles C4'-P-C4' energy: -23.067
flat angles P-C4'-P energy: -6.440
tors. eta vs tors. theta energy: -16.563
Dist. restrs. and SS energy: 2.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -312.245988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.245988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.406428 (E_RNA)
where:
Base-Base interactions energy: -197.225
where: short stacking energy: -85.621
Base-Backbone interact. energy: -1.598
local terms energy: -116.583806
where:
bonds (distance) C4'-P energy: -24.206
bonds (distance) P-C4' energy: -21.372
flat angles C4'-P-C4' energy: -27.342
flat angles P-C4'-P energy: -19.269
tors. eta vs tors. theta energy: -24.394
Dist. restrs. and SS energy: 3.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -279.299808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.299808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.288858 (E_RNA)
where:
Base-Base interactions energy: -191.225
where: short stacking energy: -83.892
Base-Backbone interact. energy: -0.419
local terms energy: -93.644264
where:
bonds (distance) C4'-P energy: -21.244
bonds (distance) P-C4' energy: -22.875
flat angles C4'-P-C4' energy: -22.701
flat angles P-C4'-P energy: -13.726
tors. eta vs tors. theta energy: -13.098
Dist. restrs. and SS energy: 5.989 (S_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: 371
Temperature: 1.350000
Total energy: -280.679174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.679174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.959286 (E_RNA)
where:
Base-Base interactions energy: -187.591
where: short stacking energy: -77.631
Base-Backbone interact. energy: 0.723
local terms energy: -97.113392
where:
bonds (distance) C4'-P energy: -20.830
bonds (distance) P-C4' energy: -21.690
flat angles C4'-P-C4' energy: -27.524
flat angles P-C4'-P energy: -12.541
tors. eta vs tors. theta energy: -14.528
Dist. restrs. and SS energy: 3.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -439.359713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.359713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.392201 (E_RNA)
where:
Base-Base interactions energy: -305.175
where: short stacking energy: -125.591
Base-Backbone interact. energy: -1.221
local terms energy: -134.995284
where:
bonds (distance) C4'-P energy: -24.754
bonds (distance) P-C4' energy: -30.298
flat angles C4'-P-C4' energy: -28.979
flat angles P-C4'-P energy: -16.219
tors. eta vs tors. theta energy: -34.745
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: 3
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -430.000650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.000650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.092666 (E_RNA)
where:
Base-Base interactions energy: -298.108
where: short stacking energy: -124.908
Base-Backbone interact. energy: -0.035
local terms energy: -132.949501
where:
bonds (distance) C4'-P energy: -23.599
bonds (distance) P-C4' energy: -25.787
flat angles C4'-P-C4' energy: -32.125
flat angles P-C4'-P energy: -26.146
tors. eta vs tors. theta energy: -25.292
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: 3, replica: 4
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -396.141881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.141881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.913707 (E_RNA)
where:
Base-Base interactions energy: -279.739
where: short stacking energy: -119.039
Base-Backbone interact. energy: -1.669
local terms energy: -120.958390
where:
bonds (distance) C4'-P energy: -22.443
bonds (distance) P-C4' energy: -24.717
flat angles C4'-P-C4' energy: -25.957
flat angles P-C4'-P energy: -21.319
tors. eta vs tors. theta energy: -26.522
Dist. restrs. and SS energy: 2.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.452 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -400.961803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.961803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.803626 (E_RNA)
where:
Base-Base interactions energy: -271.777
where: short stacking energy: -113.491
Base-Backbone interact. energy: -1.243
local terms energy: -130.783693
where:
bonds (distance) C4'-P energy: -23.754
bonds (distance) P-C4' energy: -29.733
flat angles C4'-P-C4' energy: -32.817
flat angles P-C4'-P energy: -15.644
tors. eta vs tors. theta energy: -28.836
Dist. restrs. and SS energy: 2.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -293.766692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.766692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.681653 (E_RNA)
where:
Base-Base interactions energy: -192.869
where: short stacking energy: -73.345
Base-Backbone interact. energy: 1.049
local terms energy: -103.862384
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -29.418
flat angles C4'-P-C4' energy: -27.313
flat angles P-C4'-P energy: -13.711
tors. eta vs tors. theta energy: -8.566
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -285.491567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.491567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.401302 (E_RNA)
where:
Base-Base interactions energy: -182.888
where: short stacking energy: -82.877
Base-Backbone interact. energy: 1.288
local terms energy: -104.800728
where:
bonds (distance) C4'-P energy: -17.794
bonds (distance) P-C4' energy: -26.408
flat angles C4'-P-C4' energy: -26.166
flat angles P-C4'-P energy: -17.006
tors. eta vs tors. theta energy: -17.428
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: 7, replica: 6
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -299.000018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.000018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.707840 (E_RNA)
where:
Base-Base interactions energy: -202.054
where: short stacking energy: -87.874
Base-Backbone interact. energy: -0.276
local terms energy: -97.378237
where:
bonds (distance) C4'-P energy: -18.417
bonds (distance) P-C4' energy: -21.476
flat angles C4'-P-C4' energy: -20.562
flat angles P-C4'-P energy: -20.027
tors. eta vs tors. theta energy: -16.896
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -273.047194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.047194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.037584 (E_RNA)
where:
Base-Base interactions energy: -178.529
where: short stacking energy: -76.263
Base-Backbone interact. energy: 2.245
local terms energy: -98.753646
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -21.153
flat angles P-C4'-P energy: -15.151
tors. eta vs tors. theta energy: -11.249
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -436.965765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.965765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.397011 (E_RNA)
where:
Base-Base interactions energy: -310.518
where: short stacking energy: -127.992
Base-Backbone interact. energy: -1.237
local terms energy: -127.642881
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -16.216
flat angles C4'-P-C4' energy: -28.234
flat angles P-C4'-P energy: -20.046
tors. eta vs tors. theta energy: -34.097
Dist. restrs. and SS energy: 2.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -439.726309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.726309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.928025 (E_RNA)
where:
Base-Base interactions energy: -321.511
where: short stacking energy: -130.242
Base-Backbone interact. energy: -0.501
local terms energy: -118.916125
where:
bonds (distance) C4'-P energy: -24.761
bonds (distance) P-C4' energy: -24.499
flat angles C4'-P-C4' energy: -24.398
flat angles P-C4'-P energy: -17.890
tors. eta vs tors. theta energy: -27.369
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: 4
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -410.398262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.398262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.513600 (E_RNA)
where:
Base-Base interactions energy: -295.426
where: short stacking energy: -115.346
Base-Backbone interact. energy: 5.691
local terms energy: -122.029665
where:
bonds (distance) C4'-P energy: -23.378
bonds (distance) P-C4' energy: -27.394
flat angles C4'-P-C4' energy: -26.626
flat angles P-C4'-P energy: -14.274
tors. eta vs tors. theta energy: -30.359
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -392.727847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.727847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.772420 (E_RNA)
where:
Base-Base interactions energy: -271.419
where: short stacking energy: -123.452
Base-Backbone interact. energy: -0.319
local terms energy: -127.034207
where:
bonds (distance) C4'-P energy: -21.006
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -30.139
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -29.116
Dist. restrs. and SS energy: 6.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -311.624544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.624544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.338971 (E_RNA)
where:
Base-Base interactions energy: -206.235
where: short stacking energy: -90.670
Base-Backbone interact. energy: -0.757
local terms energy: -110.347636
where:
bonds (distance) C4'-P energy: -18.978
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -23.698
flat angles P-C4'-P energy: -20.692
tors. eta vs tors. theta energy: -16.291
Dist. restrs. and SS energy: 5.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -314.951551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.951551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.352947 (E_RNA)
where:
Base-Base interactions energy: -212.421
where: short stacking energy: -94.459
Base-Backbone interact. energy: -0.749
local terms energy: -107.182902
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -24.712
flat angles P-C4'-P energy: -20.169
tors. eta vs tors. theta energy: -18.145
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: 7, replica: 8
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -284.550435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.550435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.577145 (E_RNA)
where:
Base-Base interactions energy: -184.459
where: short stacking energy: -84.787
Base-Backbone interact. energy: 1.922
local terms energy: -103.040042
where:
bonds (distance) C4'-P energy: -24.254
bonds (distance) P-C4' energy: -22.372
flat angles C4'-P-C4' energy: -26.817
flat angles P-C4'-P energy: -10.841
tors. eta vs tors. theta energy: -18.756
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: 8, replica: 7
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -279.564519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.564519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.600538 (E_RNA)
where:
Base-Base interactions energy: -185.996
where: short stacking energy: -81.338
Base-Backbone interact. energy: 2.400
local terms energy: -99.004669
where:
bonds (distance) C4'-P energy: -21.817
bonds (distance) P-C4' energy: -22.428
flat angles C4'-P-C4' energy: -24.861
flat angles P-C4'-P energy: -14.595
tors. eta vs tors. theta energy: -15.303
Dist. restrs. and SS energy: 3.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -441.107239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.107239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.724514 (E_RNA)
where:
Base-Base interactions energy: -297.875
where: short stacking energy: -121.735
Base-Backbone interact. energy: -1.397
local terms energy: -143.452129
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -30.549
flat angles C4'-P-C4' energy: -31.693
flat angles P-C4'-P energy: -20.534
tors. eta vs tors. theta energy: -32.259
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: 2, replica: 3
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -416.349539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.349539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.442358 (E_RNA)
where:
Base-Base interactions energy: -293.889
where: short stacking energy: -118.528
Base-Backbone interact. energy: 2.745
local terms energy: -127.297811
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -27.160
flat angles C4'-P-C4' energy: -28.772
flat angles P-C4'-P energy: -16.302
tors. eta vs tors. theta energy: -28.358
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -402.151177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.151177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.224846 (E_RNA)
where:
Base-Base interactions energy: -279.018
where: short stacking energy: -113.601
Base-Backbone interact. energy: -0.022
local terms energy: -128.184393
where:
bonds (distance) C4'-P energy: -24.949
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -26.812
flat angles P-C4'-P energy: -18.863
tors. eta vs tors. theta energy: -27.449
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: 4, replica: 4
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -427.799026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.799026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.293315 (E_RNA)
where:
Base-Base interactions energy: -292.880
where: short stacking energy: -120.101
Base-Backbone interact. energy: -0.522
local terms energy: -137.148208
where:
bonds (distance) C4'-P energy: -25.263
bonds (distance) P-C4' energy: -30.249
flat angles C4'-P-C4' energy: -23.856
flat angles P-C4'-P energy: -24.567
tors. eta vs tors. theta energy: -33.212
Dist. restrs. and SS energy: 2.494 (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: 6
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -313.652064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.652064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.806588 (E_RNA)
where:
Base-Base interactions energy: -205.223
where: short stacking energy: -93.542
Base-Backbone interact. energy: -0.923
local terms energy: -111.660614
where:
bonds (distance) C4'-P energy: -31.002
bonds (distance) P-C4' energy: -26.961
flat angles C4'-P-C4' energy: -21.675
flat angles P-C4'-P energy: -14.013
tors. eta vs tors. theta energy: -18.010
Dist. restrs. and SS energy: 4.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -286.958816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.958816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.800775 (E_RNA)
where:
Base-Base interactions energy: -202.756
where: short stacking energy: -83.274
Base-Backbone interact. energy: -0.991
local terms energy: -91.053955
where:
bonds (distance) C4'-P energy: -17.140
bonds (distance) P-C4' energy: -24.556
flat angles C4'-P-C4' energy: -25.035
flat angles P-C4'-P energy: -12.367
tors. eta vs tors. theta energy: -11.956
Dist. restrs. and SS energy: 7.842 (S_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: -282.079083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.079083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.590653 (E_RNA)
where:
Base-Base interactions energy: -190.501
where: short stacking energy: -81.851
Base-Backbone interact. energy: -0.885
local terms energy: -93.204692
where:
bonds (distance) C4'-P energy: -14.706
bonds (distance) P-C4' energy: -26.209
flat angles C4'-P-C4' energy: -19.112
flat angles P-C4'-P energy: -11.150
tors. eta vs tors. theta energy: -22.027
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: 8, replica: 7
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -273.166990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.166990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.596634 (E_RNA)
where:
Base-Base interactions energy: -192.963
where: short stacking energy: -78.747
Base-Backbone interact. energy: 1.762
local terms energy: -83.395314
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -23.968
flat angles C4'-P-C4' energy: -21.737
flat angles P-C4'-P energy: -7.014
tors. eta vs tors. theta energy: -13.763
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -441.842285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.842285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.030855 (E_RNA)
where:
Base-Base interactions energy: -318.395
where: short stacking energy: -131.451
Base-Backbone interact. energy: 2.184
local terms energy: -127.819540
where:
bonds (distance) C4'-P energy: -24.214
bonds (distance) P-C4' energy: -25.305
flat angles C4'-P-C4' energy: -27.952
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -31.242
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -418.317001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.317001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.320548 (E_RNA)
where:
Base-Base interactions energy: -282.713
where: short stacking energy: -119.494
Base-Backbone interact. energy: -2.327
local terms energy: -135.280959
where:
bonds (distance) C4'-P energy: -28.969
bonds (distance) P-C4' energy: -28.926
flat angles C4'-P-C4' energy: -25.660
flat angles P-C4'-P energy: -23.610
tors. eta vs tors. theta energy: -28.116
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: 1
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -393.276058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.276058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.254070 (E_RNA)
where:
Base-Base interactions energy: -262.711
where: short stacking energy: -113.428
Base-Backbone interact. energy: -1.344
local terms energy: -135.199025
where:
bonds (distance) C4'-P energy: -24.086
bonds (distance) P-C4' energy: -26.537
flat angles C4'-P-C4' energy: -32.094
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -28.646
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: 4, replica: 4
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -409.647965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.647965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.469488 (E_RNA)
where:
Base-Base interactions energy: -290.832
where: short stacking energy: -125.724
Base-Backbone interact. energy: -0.832
local terms energy: -118.805733
where:
bonds (distance) C4'-P energy: -19.853
bonds (distance) P-C4' energy: -22.747
flat angles C4'-P-C4' energy: -28.742
flat angles P-C4'-P energy: -14.931
tors. eta vs tors. theta energy: -32.533
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -313.739665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.739665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.367953 (E_RNA)
where:
Base-Base interactions energy: -211.013
where: short stacking energy: -92.095
Base-Backbone interact. energy: -0.738
local terms energy: -102.617262
where:
bonds (distance) C4'-P energy: -24.376
bonds (distance) P-C4' energy: -17.427
flat angles C4'-P-C4' energy: -23.570
flat angles P-C4'-P energy: -18.616
tors. eta vs tors. theta energy: -18.629
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -298.338760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.338760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.092565 (E_RNA)
where:
Base-Base interactions energy: -194.482
where: short stacking energy: -89.722
Base-Backbone interact. energy: -1.280
local terms energy: -105.331348
where:
bonds (distance) C4'-P energy: -21.273
bonds (distance) P-C4' energy: -23.133
flat angles C4'-P-C4' energy: -24.406
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -15.451
Dist. restrs. and SS energy: 2.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -248.436566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.436566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.522485 (E_RNA)
where:
Base-Base interactions energy: -162.257
where: short stacking energy: -64.594
Base-Backbone interact. energy: -0.175
local terms energy: -89.419852
where:
bonds (distance) C4'-P energy: -27.329
bonds (distance) P-C4' energy: -24.885
flat angles C4'-P-C4' energy: -14.901
flat angles P-C4'-P energy: -8.695
tors. eta vs tors. theta energy: -13.610
Dist. restrs. and SS energy: 2.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -269.712325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.712325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.181054 (E_RNA)
where:
Base-Base interactions energy: -180.480
where: short stacking energy: -79.284
Base-Backbone interact. energy: 1.031
local terms energy: -92.731981
where:
bonds (distance) C4'-P energy: -22.495
bonds (distance) P-C4' energy: -18.936
flat angles C4'-P-C4' energy: -23.775
flat angles P-C4'-P energy: -16.333
tors. eta vs tors. theta energy: -11.194
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: 2
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -428.614515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.614515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.160607 (E_RNA)
where:
Base-Base interactions energy: -306.965
where: short stacking energy: -126.708
Base-Backbone interact. energy: -0.526
local terms energy: -122.669414
where:
bonds (distance) C4'-P energy: -26.890
bonds (distance) P-C4' energy: -28.049
flat angles C4'-P-C4' energy: -21.223
flat angles P-C4'-P energy: -18.164
tors. eta vs tors. theta energy: -28.343
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: 2, replica: 3
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -408.712178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.712178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.822880 (E_RNA)
where:
Base-Base interactions energy: -276.294
where: short stacking energy: -116.257
Base-Backbone interact. energy: -1.559
local terms energy: -133.970016
where:
bonds (distance) C4'-P energy: -29.015
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -29.912
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -27.035
Dist. restrs. and SS energy: 3.111 (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: 4
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -420.695567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.695567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.902765 (E_RNA)
where:
Base-Base interactions energy: -290.523
where: short stacking energy: -120.246
Base-Backbone interact. energy: -0.910
local terms energy: -130.470362
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -28.130
flat angles C4'-P-C4' energy: -27.017
flat angles P-C4'-P energy: -19.949
tors. eta vs tors. theta energy: -32.153
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -370.940683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.940683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.532755 (E_RNA)
where:
Base-Base interactions energy: -267.383
where: short stacking energy: -117.720
Base-Backbone interact. energy: -2.777
local terms energy: -108.373200
where:
bonds (distance) C4'-P energy: -17.223
bonds (distance) P-C4' energy: -24.695
flat angles C4'-P-C4' energy: -27.788
flat angles P-C4'-P energy: -17.496
tors. eta vs tors. theta energy: -21.170
Dist. restrs. and SS energy: 7.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -313.447343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.447343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.671487 (E_RNA)
where:
Base-Base interactions energy: -205.338
where: short stacking energy: -101.333
Base-Backbone interact. energy: -0.404
local terms energy: -110.929789
where:
bonds (distance) C4'-P energy: -29.068
bonds (distance) P-C4' energy: -20.041
flat angles C4'-P-C4' energy: -21.599
flat angles P-C4'-P energy: -19.313
tors. eta vs tors. theta energy: -20.909
Dist. restrs. and SS energy: 3.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -291.448456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.448456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.068826 (E_RNA)
where:
Base-Base interactions energy: -203.580
where: short stacking energy: -84.901
Base-Backbone interact. energy: 0.185
local terms energy: -89.674069
where:
bonds (distance) C4'-P energy: -23.723
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -22.593
flat angles P-C4'-P energy: -4.857
tors. eta vs tors. theta energy: -10.546
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -290.292618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.292618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.630699 (E_RNA)
where:
Base-Base interactions energy: -189.749
where: short stacking energy: -89.577
Base-Backbone interact. energy: -1.319
local terms energy: -101.563049
where:
bonds (distance) C4'-P energy: -20.267
bonds (distance) P-C4' energy: -28.419
flat angles C4'-P-C4' energy: -20.059
flat angles P-C4'-P energy: -17.286
tors. eta vs tors. theta energy: -15.532
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: 8
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -267.800320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.800320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.850066 (E_RNA)
where:
Base-Base interactions energy: -182.204
where: short stacking energy: -74.061
Base-Backbone interact. energy: -1.257
local terms energy: -86.389565
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -17.133
flat angles C4'-P-C4' energy: -23.037
flat angles P-C4'-P energy: -17.119
tors. eta vs tors. theta energy: -12.001
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: 1, replica: 2
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -449.312989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.312989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.922037 (E_RNA)
where:
Base-Base interactions energy: -308.688
where: short stacking energy: -134.505
Base-Backbone interact. energy: -0.577
local terms energy: -141.657184
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -30.723
flat angles C4'-P-C4' energy: -29.927
flat angles P-C4'-P energy: -21.088
tors. eta vs tors. theta energy: -33.656
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -426.821630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.821630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.618992 (E_RNA)
where:
Base-Base interactions energy: -287.963
where: short stacking energy: -122.173
Base-Backbone interact. energy: -1.539
local terms energy: -140.188985
where:
bonds (distance) C4'-P energy: -23.938
bonds (distance) P-C4' energy: -30.586
flat angles C4'-P-C4' energy: -29.025
flat angles P-C4'-P energy: -22.853
tors. eta vs tors. theta energy: -33.787
Dist. restrs. and SS energy: 2.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -415.605048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.605048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.930670 (E_RNA)
where:
Base-Base interactions energy: -283.162
where: short stacking energy: -113.941
Base-Backbone interact. energy: -1.457
local terms energy: -135.311316
where:
bonds (distance) C4'-P energy: -28.302
bonds (distance) P-C4' energy: -26.354
flat angles C4'-P-C4' energy: -28.509
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -31.172
Dist. restrs. and SS energy: 4.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -378.502181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.502181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.984454 (E_RNA)
where:
Base-Base interactions energy: -258.656
where: short stacking energy: -104.511
Base-Backbone interact. energy: -0.549
local terms energy: -123.779796
where:
bonds (distance) C4'-P energy: -22.875
bonds (distance) P-C4' energy: -25.566
flat angles C4'-P-C4' energy: -25.921
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -26.233
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: 5, replica: 6
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -310.656052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.656052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.535297 (E_RNA)
where:
Base-Base interactions energy: -205.313
where: short stacking energy: -88.924
Base-Backbone interact. energy: 1.337
local terms energy: -110.719871
where:
bonds (distance) C4'-P energy: -18.295
bonds (distance) P-C4' energy: -25.821
flat angles C4'-P-C4' energy: -30.099
flat angles P-C4'-P energy: -19.487
tors. eta vs tors. theta energy: -17.018
Dist. restrs. and SS energy: 3.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -307.321907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.321907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.255006 (E_RNA)
where:
Base-Base interactions energy: -202.052
where: short stacking energy: -91.590
Base-Backbone interact. energy: 0.089
local terms energy: -106.292485
where:
bonds (distance) C4'-P energy: -27.838
bonds (distance) P-C4' energy: -28.221
flat angles C4'-P-C4' energy: -17.037
flat angles P-C4'-P energy: -15.667
tors. eta vs tors. theta energy: -17.530
Dist. restrs. and SS energy: 0.933 (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: 5
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -302.700209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.700209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.422932 (E_RNA)
where:
Base-Base interactions energy: -206.721
where: short stacking energy: -79.984
Base-Backbone interact. energy: -0.657
local terms energy: -97.044170
where:
bonds (distance) C4'-P energy: -24.505
bonds (distance) P-C4' energy: -17.425
flat angles C4'-P-C4' energy: -27.332
flat angles P-C4'-P energy: -10.421
tors. eta vs tors. theta energy: -17.361
Dist. restrs. and SS energy: 1.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -265.498088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.498088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.197788 (E_RNA)
where:
Base-Base interactions energy: -187.721
where: short stacking energy: -75.796
Base-Backbone interact. energy: 1.637
local terms energy: -82.113763
where:
bonds (distance) C4'-P energy: -23.313
bonds (distance) P-C4' energy: -20.098
flat angles C4'-P-C4' energy: -15.275
flat angles P-C4'-P energy: -16.306
tors. eta vs tors. theta energy: -7.121
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: 1, replica: 2
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -433.706939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.706939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.703642 (E_RNA)
where:
Base-Base interactions energy: -300.231
where: short stacking energy: -125.291
Base-Backbone interact. energy: 0.713
local terms energy: -135.185472
where:
bonds (distance) C4'-P energy: -23.312
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -33.158
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -33.426
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -439.075707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.075707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.901354 (E_RNA)
where:
Base-Base interactions energy: -304.044
where: short stacking energy: -128.689
Base-Backbone interact. energy: -0.670
local terms energy: -136.187166
where:
bonds (distance) C4'-P energy: -28.910
bonds (distance) P-C4' energy: -31.854
flat angles C4'-P-C4' energy: -20.721
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -33.257
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: 3
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -398.533710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.533710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.520169 (E_RNA)
where:
Base-Base interactions energy: -273.177
where: short stacking energy: -123.799
Base-Backbone interact. energy: -0.763
local terms energy: -127.580140
where:
bonds (distance) C4'-P energy: -21.961
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -25.698
flat angles P-C4'-P energy: -20.983
tors. eta vs tors. theta energy: -33.571
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: 4, replica: 1
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -376.436632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.436632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.021269 (E_RNA)
where:
Base-Base interactions energy: -269.646
where: short stacking energy: -115.829
Base-Backbone interact. energy: 2.036
local terms energy: -113.411321
where:
bonds (distance) C4'-P energy: -27.884
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -22.981
flat angles P-C4'-P energy: -16.367
tors. eta vs tors. theta energy: -23.395
Dist. restrs. and SS energy: 4.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -313.205122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.205122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.737821 (E_RNA)
where:
Base-Base interactions energy: -199.512
where: short stacking energy: -94.344
Base-Backbone interact. energy: 0.423
local terms energy: -120.648701
where:
bonds (distance) C4'-P energy: -28.614
bonds (distance) P-C4' energy: -26.272
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -16.332
tors. eta vs tors. theta energy: -18.514
Dist. restrs. and SS energy: 6.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -307.395865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.395865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.492330 (E_RNA)
where:
Base-Base interactions energy: -217.137
where: short stacking energy: -97.519
Base-Backbone interact. energy: -1.495
local terms energy: -93.860295
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -20.246
flat angles C4'-P-C4' energy: -20.122
flat angles P-C4'-P energy: -12.785
tors. eta vs tors. theta energy: -14.886
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: 5
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -285.160258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.160258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.718240 (E_RNA)
where:
Base-Base interactions energy: -185.802
where: short stacking energy: -77.914
Base-Backbone interact. energy: -1.744
local terms energy: -99.658960
where:
bonds (distance) C4'-P energy: -16.485
bonds (distance) P-C4' energy: -24.651
flat angles C4'-P-C4' energy: -27.689
flat angles P-C4'-P energy: -17.206
tors. eta vs tors. theta energy: -13.627
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -268.219139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.219139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.365949 (E_RNA)
where:
Base-Base interactions energy: -179.916
where: short stacking energy: -77.681
Base-Backbone interact. energy: -0.502
local terms energy: -88.947622
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -24.880
flat angles P-C4'-P energy: -7.251
tors. eta vs tors. theta energy: -13.409
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -428.811407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.811407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.263710 (E_RNA)
where:
Base-Base interactions energy: -300.276
where: short stacking energy: -126.354
Base-Backbone interact. energy: -0.784
local terms energy: -130.203928
where:
bonds (distance) C4'-P energy: -27.930
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -25.911
flat angles P-C4'-P energy: -25.727
tors. eta vs tors. theta energy: -24.983
Dist. restrs. and SS energy: 2.452 (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: 4
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -397.588004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.588004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.995131 (E_RNA)
where:
Base-Base interactions energy: -277.261
where: short stacking energy: -106.246
Base-Backbone interact. energy: -0.627
local terms energy: -122.106610
where:
bonds (distance) C4'-P energy: -23.180
bonds (distance) P-C4' energy: -28.006
flat angles C4'-P-C4' energy: -26.238
flat angles P-C4'-P energy: -18.233
tors. eta vs tors. theta energy: -26.450
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: 3, replica: 3
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -411.097741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.097741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.416844 (E_RNA)
where:
Base-Base interactions energy: -284.352
where: short stacking energy: -123.746
Base-Backbone interact. energy: -0.332
local terms energy: -127.732732
where:
bonds (distance) C4'-P energy: -20.330
bonds (distance) P-C4' energy: -29.883
flat angles C4'-P-C4' energy: -25.161
flat angles P-C4'-P energy: -19.439
tors. eta vs tors. theta energy: -32.921
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: 4, replica: 1
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -385.524828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.524828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.023609 (E_RNA)
where:
Base-Base interactions energy: -268.624
where: short stacking energy: -112.495
Base-Backbone interact. energy: -0.186
local terms energy: -121.214086
where:
bonds (distance) C4'-P energy: -24.069
bonds (distance) P-C4' energy: -23.869
flat angles C4'-P-C4' energy: -29.313
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -21.868
Dist. restrs. and SS energy: 4.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -322.298921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.298921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.282080 (E_RNA)
where:
Base-Base interactions energy: -220.411
where: short stacking energy: -105.000
Base-Backbone interact. energy: 0.581
local terms energy: -111.452246
where:
bonds (distance) C4'-P energy: -24.867
bonds (distance) P-C4' energy: -28.062
flat angles C4'-P-C4' energy: -21.807
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -22.923
Dist. restrs. and SS energy: 8.983 (S_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: 379
Temperature: 1.221429
Total energy: -293.154865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.154865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.300990 (E_RNA)
where:
Base-Base interactions energy: -196.925
where: short stacking energy: -89.849
Base-Backbone interact. energy: -1.035
local terms energy: -97.467589
where:
bonds (distance) C4'-P energy: -24.502
bonds (distance) P-C4' energy: -22.742
flat angles C4'-P-C4' energy: -26.721
flat angles P-C4'-P energy: -13.080
tors. eta vs tors. theta energy: -10.422
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -278.441129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.441129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.672962 (E_RNA)
where:
Base-Base interactions energy: -185.243
where: short stacking energy: -67.489
Base-Backbone interact. energy: 1.831
local terms energy: -98.260933
where:
bonds (distance) C4'-P energy: -23.160
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -14.608
flat angles P-C4'-P energy: -19.746
tors. eta vs tors. theta energy: -12.745
Dist. restrs. and SS energy: 3.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -257.098781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.098781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.128793 (E_RNA)
where:
Base-Base interactions energy: -177.423
where: short stacking energy: -77.107
Base-Backbone interact. energy: -0.342
local terms energy: -82.364059
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -21.139
flat angles P-C4'-P energy: -13.497
tors. eta vs tors. theta energy: -12.962
Dist. restrs. and SS energy: 3.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -440.542254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.542254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.518578 (E_RNA)
where:
Base-Base interactions energy: -312.772
where: short stacking energy: -125.794
Base-Backbone interact. energy: -0.729
local terms energy: -129.018158
where:
bonds (distance) C4'-P energy: -30.250
bonds (distance) P-C4' energy: -26.687
flat angles C4'-P-C4' energy: -30.130
flat angles P-C4'-P energy: -16.505
tors. eta vs tors. theta energy: -25.447
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: 2, replica: 4
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -418.592274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.592274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.229701 (E_RNA)
where:
Base-Base interactions energy: -288.619
where: short stacking energy: -119.125
Base-Backbone interact. energy: -0.905
local terms energy: -132.482076
where:
bonds (distance) C4'-P energy: -27.723
bonds (distance) P-C4' energy: -30.535
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -16.684
tors. eta vs tors. theta energy: -27.676
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -396.890510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.890510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.673919 (E_RNA)
where:
Base-Base interactions energy: -271.297
where: short stacking energy: -115.430
Base-Backbone interact. energy: 0.306
local terms energy: -129.682567
where:
bonds (distance) C4'-P energy: -29.958
bonds (distance) P-C4' energy: -24.355
flat angles C4'-P-C4' energy: -28.443
flat angles P-C4'-P energy: -17.393
tors. eta vs tors. theta energy: -29.534
Dist. restrs. and SS energy: 3.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -407.542424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.542424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.560677 (E_RNA)
where:
Base-Base interactions energy: -278.298
where: short stacking energy: -113.401
Base-Backbone interact. energy: -0.441
local terms energy: -130.821870
where:
bonds (distance) C4'-P energy: -25.239
bonds (distance) P-C4' energy: -28.571
flat angles C4'-P-C4' energy: -28.807
flat angles P-C4'-P energy: -19.228
tors. eta vs tors. theta energy: -28.976
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -319.386609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.386609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.680819 (E_RNA)
where:
Base-Base interactions energy: -207.428
where: short stacking energy: -96.510
Base-Backbone interact. energy: -0.319
local terms energy: -113.050781
where:
bonds (distance) C4'-P energy: -30.104
bonds (distance) P-C4' energy: -21.659
flat angles C4'-P-C4' energy: -27.044
flat angles P-C4'-P energy: -16.754
tors. eta vs tors. theta energy: -17.490
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -323.554450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.554450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.314397 (E_RNA)
where:
Base-Base interactions energy: -232.821
where: short stacking energy: -89.554
Base-Backbone interact. energy: -0.916
local terms energy: -91.252404
where:
bonds (distance) C4'-P energy: -22.685
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -25.039
flat angles P-C4'-P energy: -8.375
tors. eta vs tors. theta energy: -16.987
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -284.441513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.441513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.286686 (E_RNA)
where:
Base-Base interactions energy: -184.717
where: short stacking energy: -69.614
Base-Backbone interact. energy: 0.227
local terms energy: -101.796268
where:
bonds (distance) C4'-P energy: -24.875
bonds (distance) P-C4' energy: -31.673
flat angles C4'-P-C4' energy: -28.438
flat angles P-C4'-P energy: -3.618
tors. eta vs tors. theta energy: -13.193
Dist. restrs. and SS energy: 1.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -263.691651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.691651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.054010 (E_RNA)
where:
Base-Base interactions energy: -153.101
where: short stacking energy: -65.137
Base-Backbone interact. energy: -0.460
local terms energy: -113.493380
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -32.933
flat angles C4'-P-C4' energy: -26.009
flat angles P-C4'-P energy: -13.979
tors. eta vs tors. theta energy: -14.528
Dist. restrs. and SS energy: 3.362 (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: 2
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -435.871022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.871022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.588619 (E_RNA)
where:
Base-Base interactions energy: -297.771
where: short stacking energy: -122.169
Base-Backbone interact. energy: -0.633
local terms energy: -140.184995
where:
bonds (distance) C4'-P energy: -27.971
bonds (distance) P-C4' energy: -29.368
flat angles C4'-P-C4' energy: -31.379
flat angles P-C4'-P energy: -20.028
tors. eta vs tors. theta energy: -31.439
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: 2, replica: 4
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -408.033866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.033866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.766888 (E_RNA)
where:
Base-Base interactions energy: -282.281
where: short stacking energy: -111.823
Base-Backbone interact. energy: -0.461
local terms energy: -129.025619
where:
bonds (distance) C4'-P energy: -25.719
bonds (distance) P-C4' energy: -23.502
flat angles C4'-P-C4' energy: -32.726
flat angles P-C4'-P energy: -17.343
tors. eta vs tors. theta energy: -29.736
Dist. restrs. and SS energy: 3.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -412.985482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.985482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.664218 (E_RNA)
where:
Base-Base interactions energy: -296.498
where: short stacking energy: -128.018
Base-Backbone interact. energy: 0.068
local terms energy: -122.234301
where:
bonds (distance) C4'-P energy: -25.695
bonds (distance) P-C4' energy: -22.027
flat angles C4'-P-C4' energy: -26.291
flat angles P-C4'-P energy: -13.142
tors. eta vs tors. theta energy: -35.079
Dist. restrs. and SS energy: 5.679 (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: 3
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -400.239444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.239444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.385855 (E_RNA)
where:
Base-Base interactions energy: -282.216
where: short stacking energy: -116.043
Base-Backbone interact. energy: -0.735
local terms energy: -119.435799
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -25.211
flat angles P-C4'-P energy: -18.387
tors. eta vs tors. theta energy: -25.653
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -318.698027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.698027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.587649 (E_RNA)
where:
Base-Base interactions energy: -208.498
where: short stacking energy: -86.961
Base-Backbone interact. energy: -0.915
local terms energy: -110.174675
where:
bonds (distance) C4'-P energy: -20.340
bonds (distance) P-C4' energy: -25.704
flat angles C4'-P-C4' energy: -27.069
flat angles P-C4'-P energy: -19.074
tors. eta vs tors. theta energy: -17.987
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: 6, replica: 5
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -298.164456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.164456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.819817 (E_RNA)
where:
Base-Base interactions energy: -209.276
where: short stacking energy: -81.183
Base-Backbone interact. energy: -0.643
local terms energy: -88.900543
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -23.053
flat angles C4'-P-C4' energy: -24.149
flat angles P-C4'-P energy: -10.894
tors. eta vs tors. theta energy: -10.472
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -288.342117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.342117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.618910 (E_RNA)
where:
Base-Base interactions energy: -181.922
where: short stacking energy: -74.083
Base-Backbone interact. energy: -0.198
local terms energy: -109.498456
where:
bonds (distance) C4'-P energy: -22.861
bonds (distance) P-C4' energy: -29.576
flat angles C4'-P-C4' energy: -25.095
flat angles P-C4'-P energy: -18.897
tors. eta vs tors. theta energy: -13.069
Dist. restrs. and SS energy: 3.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -267.566052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.566052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.390269 (E_RNA)
where:
Base-Base interactions energy: -175.701
where: short stacking energy: -69.754
Base-Backbone interact. energy: -0.230
local terms energy: -94.459048
where:
bonds (distance) C4'-P energy: -18.381
bonds (distance) P-C4' energy: -24.345
flat angles C4'-P-C4' energy: -23.180
flat angles P-C4'-P energy: -15.295
tors. eta vs tors. theta energy: -13.258
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -432.085800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.085800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.910089 (E_RNA)
where:
Base-Base interactions energy: -293.842
where: short stacking energy: -123.563
Base-Backbone interact. energy: -0.891
local terms energy: -139.177587
where:
bonds (distance) C4'-P energy: -28.376
bonds (distance) P-C4' energy: -29.250
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -17.000
tors. eta vs tors. theta energy: -34.128
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -408.009928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.009928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.475101 (E_RNA)
where:
Base-Base interactions energy: -286.035
where: short stacking energy: -119.342
Base-Backbone interact. energy: -0.123
local terms energy: -125.317678
where:
bonds (distance) C4'-P energy: -23.923
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -25.665
flat angles P-C4'-P energy: -13.353
tors. eta vs tors. theta energy: -34.954
Dist. restrs. and SS energy: 3.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -411.659116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.659116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.825890 (E_RNA)
where:
Base-Base interactions energy: -283.632
where: short stacking energy: -119.070
Base-Backbone interact. energy: -1.476
local terms energy: -127.718648
where:
bonds (distance) C4'-P energy: -21.807
bonds (distance) P-C4' energy: -24.838
flat angles C4'-P-C4' energy: -30.087
flat angles P-C4'-P energy: -20.745
tors. eta vs tors. theta energy: -30.241
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: 4, replica: 1
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -401.264589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.264589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.418734 (E_RNA)
where:
Base-Base interactions energy: -284.119
where: short stacking energy: -122.356
Base-Backbone interact. energy: -0.091
local terms energy: -121.208610
where:
bonds (distance) C4'-P energy: -25.619
bonds (distance) P-C4' energy: -26.255
flat angles C4'-P-C4' energy: -23.707
flat angles P-C4'-P energy: -12.467
tors. eta vs tors. theta energy: -33.161
Dist. restrs. and SS energy: 4.154 (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: 6
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -328.956440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.956440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.965819 (E_RNA)
where:
Base-Base interactions energy: -225.497
where: short stacking energy: -102.894
Base-Backbone interact. energy: 0.620
local terms energy: -105.089366
where:
bonds (distance) C4'-P energy: -25.935
bonds (distance) P-C4' energy: -19.599
flat angles C4'-P-C4' energy: -20.846
flat angles P-C4'-P energy: -16.122
tors. eta vs tors. theta energy: -22.587
Dist. restrs. and SS energy: 1.009 (S_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: 382
Temperature: 1.221429
Total energy: -299.112964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.112964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.633229 (E_RNA)
where:
Base-Base interactions energy: -200.068
where: short stacking energy: -91.156
Base-Backbone interact. energy: -0.800
local terms energy: -101.765605
where:
bonds (distance) C4'-P energy: -18.330
bonds (distance) P-C4' energy: -29.283
flat angles C4'-P-C4' energy: -26.521
flat angles P-C4'-P energy: -12.710
tors. eta vs tors. theta energy: -14.921
Dist. restrs. and SS energy: 3.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -280.056711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.056711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.117093 (E_RNA)
where:
Base-Base interactions energy: -186.465
where: short stacking energy: -80.676
Base-Backbone interact. energy: -0.674
local terms energy: -94.978137
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -17.843
flat angles C4'-P-C4' energy: -20.711
flat angles P-C4'-P energy: -12.139
tors. eta vs tors. theta energy: -20.811
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: 8, replica: 8
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -283.985846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.985846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.263612 (E_RNA)
where:
Base-Base interactions energy: -190.024
where: short stacking energy: -82.790
Base-Backbone interact. energy: -0.901
local terms energy: -96.338465
where:
bonds (distance) C4'-P energy: -20.063
bonds (distance) P-C4' energy: -23.847
flat angles C4'-P-C4' energy: -25.533
flat angles P-C4'-P energy: -9.374
tors. eta vs tors. theta energy: -17.522
Dist. restrs. and SS energy: 3.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -448.247917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.247917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.079905 (E_RNA)
where:
Base-Base interactions energy: -311.308
where: short stacking energy: -133.524
Base-Backbone interact. energy: -2.221
local terms energy: -137.130130
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -31.651
flat angles C4'-P-C4' energy: -22.286
flat angles P-C4'-P energy: -16.932
tors. eta vs tors. theta energy: -37.078
Dist. restrs. and SS energy: 1.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -427.752073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.752073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.007769 (E_RNA)
where:
Base-Base interactions energy: -297.630
where: short stacking energy: -132.252
Base-Backbone interact. energy: -0.055
local terms energy: -131.322683
where:
bonds (distance) C4'-P energy: -22.050
bonds (distance) P-C4' energy: -21.253
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -23.724
tors. eta vs tors. theta energy: -32.948
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: 3, replica: 3
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -415.583213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.583213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.563880 (E_RNA)
where:
Base-Base interactions energy: -284.187
where: short stacking energy: -119.788
Base-Backbone interact. energy: -0.167
local terms energy: -134.209956
where:
bonds (distance) C4'-P energy: -27.697
bonds (distance) P-C4' energy: -29.844
flat angles C4'-P-C4' energy: -31.006
flat angles P-C4'-P energy: -18.122
tors. eta vs tors. theta energy: -27.541
Dist. restrs. and SS energy: 2.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -380.670566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.670566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.402113 (E_RNA)
where:
Base-Base interactions energy: -274.687
where: short stacking energy: -109.223
Base-Backbone interact. energy: 0.797
local terms energy: -113.511998
where:
bonds (distance) C4'-P energy: -21.072
bonds (distance) P-C4' energy: -20.739
flat angles C4'-P-C4' energy: -24.901
flat angles P-C4'-P energy: -17.719
tors. eta vs tors. theta energy: -29.080
Dist. restrs. and SS energy: 6.732 (S_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: 383
Temperature: 1.157143
Total energy: -299.630859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.630859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.017996 (E_RNA)
where:
Base-Base interactions energy: -197.992
where: short stacking energy: -76.916
Base-Backbone interact. energy: -0.678
local terms energy: -104.348268
where:
bonds (distance) C4'-P energy: -20.271
bonds (distance) P-C4' energy: -27.037
flat angles C4'-P-C4' energy: -26.417
flat angles P-C4'-P energy: -20.003
tors. eta vs tors. theta energy: -10.620
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: 6, replica: 7
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -330.737861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.737861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.658892 (E_RNA)
where:
Base-Base interactions energy: -210.534
where: short stacking energy: -82.666
Base-Backbone interact. energy: -0.103
local terms energy: -121.021477
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -31.250
flat angles P-C4'-P energy: -19.137
tors. eta vs tors. theta energy: -19.401
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -308.730063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.730063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.742233 (E_RNA)
where:
Base-Base interactions energy: -201.530
where: short stacking energy: -91.715
Base-Backbone interact. energy: -3.213
local terms energy: -105.999290
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -15.535
flat angles P-C4'-P energy: -10.654
tors. eta vs tors. theta energy: -22.723
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -282.454346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.454346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.797222 (E_RNA)
where:
Base-Base interactions energy: -183.268
where: short stacking energy: -75.241
Base-Backbone interact. energy: 0.037
local terms energy: -100.565966
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -29.084
flat angles C4'-P-C4' energy: -20.287
flat angles P-C4'-P energy: -16.969
tors. eta vs tors. theta energy: -11.245
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -452.872181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.872181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.915119 (E_RNA)
where:
Base-Base interactions energy: -318.540
where: short stacking energy: -130.327
Base-Backbone interact. energy: 0.883
local terms energy: -139.924965
where:
bonds (distance) C4'-P energy: -31.329
bonds (distance) P-C4' energy: -28.834
flat angles C4'-P-C4' energy: -27.823
flat angles P-C4'-P energy: -20.009
tors. eta vs tors. theta energy: -31.930
Dist. restrs. and SS energy: 3.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -447.953250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.953250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.584220 (E_RNA)
where:
Base-Base interactions energy: -308.851
where: short stacking energy: -128.648
Base-Backbone interact. energy: -2.243
local terms energy: -138.725471
where:
bonds (distance) C4'-P energy: -26.075
bonds (distance) P-C4' energy: -28.858
flat angles C4'-P-C4' energy: -27.140
flat angles P-C4'-P energy: -21.066
tors. eta vs tors. theta energy: -35.587
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -410.470270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.470270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.824149 (E_RNA)
where:
Base-Base interactions energy: -284.744
where: short stacking energy: -119.819
Base-Backbone interact. energy: -0.227
local terms energy: -127.852917
where:
bonds (distance) C4'-P energy: -22.353
bonds (distance) P-C4' energy: -27.367
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -17.088
tors. eta vs tors. theta energy: -28.901
Dist. restrs. and SS energy: 2.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -382.278645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.278645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.744225 (E_RNA)
where:
Base-Base interactions energy: -283.306
where: short stacking energy: -115.904
Base-Backbone interact. energy: -0.348
local terms energy: -107.090343
where:
bonds (distance) C4'-P energy: -21.939
bonds (distance) P-C4' energy: -24.024
flat angles C4'-P-C4' energy: -16.940
flat angles P-C4'-P energy: -12.968
tors. eta vs tors. theta energy: -31.219
Dist. restrs. and SS energy: 8.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -347.256357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.256357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.383464 (E_RNA)
where:
Base-Base interactions energy: -242.443
where: short stacking energy: -102.125
Base-Backbone interact. energy: -0.255
local terms energy: -104.685626
where:
bonds (distance) C4'-P energy: -23.892
bonds (distance) P-C4' energy: -20.955
flat angles C4'-P-C4' energy: -23.588
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -22.583
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -301.270401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.270401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.443491 (E_RNA)
where:
Base-Base interactions energy: -204.709
where: short stacking energy: -89.699
Base-Backbone interact. energy: 1.529
local terms energy: -101.263478
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -21.679
flat angles C4'-P-C4' energy: -22.986
flat angles P-C4'-P energy: -10.841
tors. eta vs tors. theta energy: -19.108
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: 7, replica: 5
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -296.456555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.456555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.983241 (E_RNA)
where:
Base-Base interactions energy: -204.632
where: short stacking energy: -80.659
Base-Backbone interact. energy: -1.724
local terms energy: -91.626455
where:
bonds (distance) C4'-P energy: -21.715
bonds (distance) P-C4' energy: -22.510
flat angles C4'-P-C4' energy: -22.058
flat angles P-C4'-P energy: -17.167
tors. eta vs tors. theta energy: -8.176
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: 8, replica: 8
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -277.653974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.653974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.707243 (E_RNA)
where:
Base-Base interactions energy: -182.115
where: short stacking energy: -77.741
Base-Backbone interact. energy: -0.500
local terms energy: -97.091604
where:
bonds (distance) C4'-P energy: -19.130
bonds (distance) P-C4' energy: -21.640
flat angles C4'-P-C4' energy: -20.971
flat angles P-C4'-P energy: -20.866
tors. eta vs tors. theta energy: -14.484
Dist. restrs. and SS energy: 2.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -441.947680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.947680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.166036 (E_RNA)
where:
Base-Base interactions energy: -310.119
where: short stacking energy: -123.076
Base-Backbone interact. energy: -0.092
local terms energy: -134.955423
where:
bonds (distance) C4'-P energy: -24.449
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -36.188
Dist. restrs. and SS energy: 3.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -436.573676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.573676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.482136 (E_RNA)
where:
Base-Base interactions energy: -301.627
where: short stacking energy: -130.086
Base-Backbone interact. energy: -1.869
local terms energy: -134.987037
where:
bonds (distance) C4'-P energy: -22.564
bonds (distance) P-C4' energy: -26.236
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -20.587
tors. eta vs tors. theta energy: -32.735
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: 3, replica: 2
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -399.859681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.859681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.289582 (E_RNA)
where:
Base-Base interactions energy: -274.906
where: short stacking energy: -115.235
Base-Backbone interact. energy: -0.870
local terms energy: -125.512753
where:
bonds (distance) C4'-P energy: -18.263
bonds (distance) P-C4' energy: -26.132
flat angles C4'-P-C4' energy: -28.090
flat angles P-C4'-P energy: -17.389
tors. eta vs tors. theta energy: -35.638
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -363.587023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.587023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.480316 (E_RNA)
where:
Base-Base interactions energy: -241.198
where: short stacking energy: -101.971
Base-Backbone interact. energy: -0.049
local terms energy: -123.233795
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -27.059
flat angles C4'-P-C4' energy: -24.934
flat angles P-C4'-P energy: -18.190
tors. eta vs tors. theta energy: -27.144
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -385.149497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.149497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.410491 (E_RNA)
where:
Base-Base interactions energy: -274.604
where: short stacking energy: -114.799
Base-Backbone interact. energy: 0.997
local terms energy: -121.813702
where:
bonds (distance) C4'-P energy: -23.078
bonds (distance) P-C4' energy: -27.892
flat angles C4'-P-C4' energy: -27.209
flat angles P-C4'-P energy: -15.986
tors. eta vs tors. theta energy: -27.649
Dist. restrs. and SS energy: 8.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -300.561769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.561769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.289930 (E_RNA)
where:
Base-Base interactions energy: -198.191
where: short stacking energy: -78.321
Base-Backbone interact. energy: -0.878
local terms energy: -104.124206
where:
bonds (distance) C4'-P energy: -31.327
bonds (distance) P-C4' energy: -24.015
flat angles C4'-P-C4' energy: -21.862
flat angles P-C4'-P energy: -11.067
tors. eta vs tors. theta energy: -15.853
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -290.053498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.053498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.747277 (E_RNA)
where:
Base-Base interactions energy: -200.172
where: short stacking energy: -80.068
Base-Backbone interact. energy: 1.816
local terms energy: -95.171602
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -23.094
flat angles C4'-P-C4' energy: -23.255
flat angles P-C4'-P energy: -10.654
tors. eta vs tors. theta energy: -20.783
Dist. restrs. and SS energy: 2.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -265.843962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.843962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.458603 (E_RNA)
where:
Base-Base interactions energy: -193.556
where: short stacking energy: -88.323
Base-Backbone interact. energy: -0.695
local terms energy: -76.207581
where:
bonds (distance) C4'-P energy: -22.502
bonds (distance) P-C4' energy: -14.044
flat angles C4'-P-C4' energy: -20.819
flat angles P-C4'-P energy: -8.268
tors. eta vs tors. theta energy: -10.574
Dist. restrs. and SS energy: 4.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -446.325728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.325728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.516512 (E_RNA)
where:
Base-Base interactions energy: -309.999
where: short stacking energy: -130.249
Base-Backbone interact. energy: -0.138
local terms energy: -138.379272
where:
bonds (distance) C4'-P energy: -24.428
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -28.684
flat angles P-C4'-P energy: -23.920
tors. eta vs tors. theta energy: -34.087
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -414.454493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.454493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.963249 (E_RNA)
where:
Base-Base interactions energy: -292.112
where: short stacking energy: -127.940
Base-Backbone interact. energy: -0.720
local terms energy: -124.130576
where:
bonds (distance) C4'-P energy: -27.982
bonds (distance) P-C4' energy: -21.219
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -18.292
tors. eta vs tors. theta energy: -25.851
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -395.119014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.119014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.715198 (E_RNA)
where:
Base-Base interactions energy: -271.389
where: short stacking energy: -117.228
Base-Backbone interact. energy: -0.558
local terms energy: -123.767947
where:
bonds (distance) C4'-P energy: -26.161
bonds (distance) P-C4' energy: -24.757
flat angles C4'-P-C4' energy: -28.721
flat angles P-C4'-P energy: -15.127
tors. eta vs tors. theta energy: -29.002
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -354.440042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.440042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.183161 (E_RNA)
where:
Base-Base interactions energy: -232.552
where: short stacking energy: -102.454
Base-Backbone interact. energy: -0.577
local terms energy: -122.054340
where:
bonds (distance) C4'-P energy: -26.798
bonds (distance) P-C4' energy: -26.907
flat angles C4'-P-C4' energy: -22.459
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -25.474
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -386.530980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.530980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.736003 (E_RNA)
where:
Base-Base interactions energy: -264.857
where: short stacking energy: -116.553
Base-Backbone interact. energy: -0.954
local terms energy: -127.925697
where:
bonds (distance) C4'-P energy: -24.398
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -26.555
flat angles P-C4'-P energy: -16.863
tors. eta vs tors. theta energy: -32.664
Dist. restrs. and SS energy: 7.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -319.047857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.047857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.281141 (E_RNA)
where:
Base-Base interactions energy: -212.369
where: short stacking energy: -93.182
Base-Backbone interact. energy: -2.263
local terms energy: -108.597190
where:
bonds (distance) C4'-P energy: -24.300
bonds (distance) P-C4' energy: -23.819
flat angles C4'-P-C4' energy: -22.739
flat angles P-C4'-P energy: -14.560
tors. eta vs tors. theta energy: -23.180
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -284.654339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.654339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.373196 (E_RNA)
where:
Base-Base interactions energy: -196.634
where: short stacking energy: -86.399
Base-Backbone interact. energy: -1.310
local terms energy: -91.429260
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -19.647
flat angles C4'-P-C4' energy: -17.832
flat angles P-C4'-P energy: -15.264
tors. eta vs tors. theta energy: -14.633
Dist. restrs. and SS energy: 4.719 (S_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: 386
Temperature: 1.350000
Total energy: -271.241626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.241626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.978153 (E_RNA)
where:
Base-Base interactions energy: -177.839
where: short stacking energy: -78.340
Base-Backbone interact. energy: 0.502
local terms energy: -95.641145
where:
bonds (distance) C4'-P energy: -19.942
bonds (distance) P-C4' energy: -27.603
flat angles C4'-P-C4' energy: -21.051
flat angles P-C4'-P energy: -18.411
tors. eta vs tors. theta energy: -8.634
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: 1, replica: 4
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -445.603934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.603934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.114452 (E_RNA)
where:
Base-Base interactions energy: -307.935
where: short stacking energy: -141.532
Base-Backbone interact. energy: -0.853
local terms energy: -142.185276
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -31.476
flat angles C4'-P-C4' energy: -27.968
flat angles P-C4'-P energy: -21.103
tors. eta vs tors. theta energy: -38.179
Dist. restrs. and SS energy: 2.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -397.837469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.837469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.278969 (E_RNA)
where:
Base-Base interactions energy: -279.950
where: short stacking energy: -107.658
Base-Backbone interact. energy: -0.845
local terms energy: -119.484611
where:
bonds (distance) C4'-P energy: -22.601
bonds (distance) P-C4' energy: -30.911
flat angles C4'-P-C4' energy: -23.270
flat angles P-C4'-P energy: -18.202
tors. eta vs tors. theta energy: -24.500
Dist. restrs. and SS energy: 2.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -382.243594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.243594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.741370 (E_RNA)
where:
Base-Base interactions energy: -259.191
where: short stacking energy: -115.085
Base-Backbone interact. energy: -0.550
local terms energy: -123.999828
where:
bonds (distance) C4'-P energy: -26.195
bonds (distance) P-C4' energy: -25.162
flat angles C4'-P-C4' energy: -27.245
flat angles P-C4'-P energy: -18.722
tors. eta vs tors. theta energy: -26.677
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: 4, replica: 1
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -400.085725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.085725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.428476 (E_RNA)
where:
Base-Base interactions energy: -273.191
where: short stacking energy: -116.283
Base-Backbone interact. energy: -0.776
local terms energy: -134.461643
where:
bonds (distance) C4'-P energy: -24.970
bonds (distance) P-C4' energy: -23.792
flat angles C4'-P-C4' energy: -30.712
flat angles P-C4'-P energy: -17.579
tors. eta vs tors. theta energy: -37.408
Dist. restrs. and SS energy: 8.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -339.282533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.282533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.184729 (E_RNA)
where:
Base-Base interactions energy: -230.120
where: short stacking energy: -89.779
Base-Backbone interact. energy: -0.545
local terms energy: -109.520466
where:
bonds (distance) C4'-P energy: -20.555
bonds (distance) P-C4' energy: -24.825
flat angles C4'-P-C4' energy: -27.108
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -21.072
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -290.990696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.990696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.933355 (E_RNA)
where:
Base-Base interactions energy: -197.100
where: short stacking energy: -86.599
Base-Backbone interact. energy: -1.485
local terms energy: -94.348452
where:
bonds (distance) C4'-P energy: -15.136
bonds (distance) P-C4' energy: -25.606
flat angles C4'-P-C4' energy: -26.052
flat angles P-C4'-P energy: -10.954
tors. eta vs tors. theta energy: -16.600
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -305.939678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.939678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.703861 (E_RNA)
where:
Base-Base interactions energy: -207.510
where: short stacking energy: -87.823
Base-Backbone interact. energy: -0.820
local terms energy: -101.820079
where:
bonds (distance) C4'-P energy: -20.506
bonds (distance) P-C4' energy: -27.279
flat angles C4'-P-C4' energy: -27.053
flat angles P-C4'-P energy: -9.816
tors. eta vs tors. theta energy: -17.167
Dist. restrs. and SS energy: 3.764 (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: 8
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -259.727408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.727408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.754932 (E_RNA)
where:
Base-Base interactions energy: -178.467
where: short stacking energy: -68.778
Base-Backbone interact. energy: -0.543
local terms energy: -81.744320
where:
bonds (distance) C4'-P energy: -7.292
bonds (distance) P-C4' energy: -29.787
flat angles C4'-P-C4' energy: -18.641
flat angles P-C4'-P energy: -12.757
tors. eta vs tors. theta energy: -13.267
Dist. restrs. and SS energy: 1.028 (S_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: 388
Temperature: 0.900000
Total energy: -435.328403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.328403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.548396 (E_RNA)
where:
Base-Base interactions energy: -302.957
where: short stacking energy: -124.944
Base-Backbone interact. energy: -0.553
local terms energy: -136.038053
where:
bonds (distance) C4'-P energy: -16.117
bonds (distance) P-C4' energy: -32.175
flat angles C4'-P-C4' energy: -27.596
flat angles P-C4'-P energy: -23.811
tors. eta vs tors. theta energy: -36.338
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: 2, replica: 3
=====================================
Write number: 388
Temperature: 0.964286
Total energy: -411.646124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.646124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.135954 (E_RNA)
where:
Base-Base interactions energy: -279.049
where: short stacking energy: -111.684
Base-Backbone interact. energy: 1.058
local terms energy: -136.144901
where:
bonds (distance) C4'-P energy: -25.071
bonds (distance) P-C4' energy: -33.280
flat angles C4'-P-C4' energy: -30.417
flat angles P-C4'-P energy: -17.531
tors. eta vs tors. theta energy: -29.846
Dist. restrs. and SS energy: 2.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -405.099705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.099705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.331446 (E_RNA)
where:
Base-Base interactions energy: -279.902
where: short stacking energy: -120.815
Base-Backbone interact. energy: -0.547
local terms energy: -131.882113
where:
bonds (distance) C4'-P energy: -31.146
bonds (distance) P-C4' energy: -21.141
flat angles C4'-P-C4' energy: -28.788
flat angles P-C4'-P energy: -15.933
tors. eta vs tors. theta energy: -34.873
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: 4, replica: 2
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -379.604459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.604459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.030687 (E_RNA)
where:
Base-Base interactions energy: -259.231
where: short stacking energy: -103.720
Base-Backbone interact. energy: -0.289
local terms energy: -121.511098
where:
bonds (distance) C4'-P energy: -27.600
bonds (distance) P-C4' energy: -25.293
flat angles C4'-P-C4' energy: -30.068
flat angles P-C4'-P energy: -13.504
tors. eta vs tors. theta energy: -25.046
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: 5, replica: 7
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -343.872016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.872016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.737393 (E_RNA)
where:
Base-Base interactions energy: -241.169
where: short stacking energy: -102.160
Base-Backbone interact. energy: 0.168
local terms energy: -103.736841
where:
bonds (distance) C4'-P energy: -19.068
bonds (distance) P-C4' energy: -23.875
flat angles C4'-P-C4' energy: -21.626
flat angles P-C4'-P energy: -14.792
tors. eta vs tors. theta energy: -24.376
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -316.234927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.234927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.764620 (E_RNA)
where:
Base-Base interactions energy: -207.673
where: short stacking energy: -98.953
Base-Backbone interact. energy: -1.669
local terms energy: -112.422965
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -24.277
flat angles C4'-P-C4' energy: -28.183
flat angles P-C4'-P energy: -15.167
tors. eta vs tors. theta energy: -17.373
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: 7, replica: 5
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -309.431256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.431256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.415475 (E_RNA)
where:
Base-Base interactions energy: -220.668
where: short stacking energy: -87.210
Base-Backbone interact. energy: 0.334
local terms energy: -93.081538
where:
bonds (distance) C4'-P energy: -21.124
bonds (distance) P-C4' energy: -25.587
flat angles C4'-P-C4' energy: -20.526
flat angles P-C4'-P energy: -6.937
tors. eta vs tors. theta energy: -18.908
Dist. restrs. and SS energy: 3.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -269.666265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.666265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.655091 (E_RNA)
where:
Base-Base interactions energy: -173.265
where: short stacking energy: -73.341
Base-Backbone interact. energy: 0.431
local terms energy: -101.820729
where:
bonds (distance) C4'-P energy: -22.150
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -22.501
flat angles P-C4'-P energy: -16.741
tors. eta vs tors. theta energy: -14.106
Dist. restrs. and SS energy: 4.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -438.551826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.551826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.275494 (E_RNA)
where:
Base-Base interactions energy: -296.361
where: short stacking energy: -137.128
Base-Backbone interact. energy: -0.083
local terms energy: -146.831256
where:
bonds (distance) C4'-P energy: -27.245
bonds (distance) P-C4' energy: -30.928
flat angles C4'-P-C4' energy: -32.770
flat angles P-C4'-P energy: -20.250
tors. eta vs tors. theta energy: -35.638
Dist. restrs. and SS energy: 4.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 389
Temperature: 0.964286
Total energy: -415.764047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.764047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.841671 (E_RNA)
where:
Base-Base interactions energy: -281.051
where: short stacking energy: -120.080
Base-Backbone interact. energy: -0.529
local terms energy: -140.262425
where:
bonds (distance) C4'-P energy: -28.567
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -29.102
flat angles P-C4'-P energy: -18.782
tors. eta vs tors. theta energy: -34.116
Dist. restrs. and SS energy: 6.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -417.823848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.823848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.681014 (E_RNA)
where:
Base-Base interactions energy: -297.603
where: short stacking energy: -120.458
Base-Backbone interact. energy: -0.321
local terms energy: -124.816391
where:
bonds (distance) C4'-P energy: -24.919
bonds (distance) P-C4' energy: -24.485
flat angles C4'-P-C4' energy: -28.986
flat angles P-C4'-P energy: -16.220
tors. eta vs tors. theta energy: -30.207
Dist. restrs. and SS energy: 4.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -366.126775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.126775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.889072 (E_RNA)
where:
Base-Base interactions energy: -267.422
where: short stacking energy: -100.439
Base-Backbone interact. energy: -0.852
local terms energy: -100.614355
where:
bonds (distance) C4'-P energy: -23.552
bonds (distance) P-C4' energy: -18.574
flat angles C4'-P-C4' energy: -24.672
flat angles P-C4'-P energy: -12.268
tors. eta vs tors. theta energy: -21.548
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -348.950539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.950539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.669765 (E_RNA)
where:
Base-Base interactions energy: -246.777
where: short stacking energy: -103.026
Base-Backbone interact. energy: -0.297
local terms energy: -103.595178
where:
bonds (distance) C4'-P energy: -21.189
bonds (distance) P-C4' energy: -20.431
flat angles C4'-P-C4' energy: -25.148
flat angles P-C4'-P energy: -15.208
tors. eta vs tors. theta energy: -21.620
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: 6, replica: 5
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -331.162911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.162911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.546292 (E_RNA)
where:
Base-Base interactions energy: -215.160
where: short stacking energy: -89.763
Base-Backbone interact. energy: -2.501
local terms energy: -114.885508
where:
bonds (distance) C4'-P energy: -23.109
bonds (distance) P-C4' energy: -26.506
flat angles C4'-P-C4' energy: -27.975
flat angles P-C4'-P energy: -17.331
tors. eta vs tors. theta energy: -19.964
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -288.516214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.516214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.745160 (E_RNA)
where:
Base-Base interactions energy: -191.153
where: short stacking energy: -90.984
Base-Backbone interact. energy: 5.348
local terms energy: -104.940231
where:
bonds (distance) C4'-P energy: -19.289
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -26.779
flat angles P-C4'-P energy: -8.145
tors. eta vs tors. theta energy: -21.587
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: 8, replica: 8
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -266.511447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.511447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.922262 (E_RNA)
where:
Base-Base interactions energy: -184.564
where: short stacking energy: -74.322
Base-Backbone interact. energy: -0.754
local terms energy: -81.604736
where:
bonds (distance) C4'-P energy: -17.046
bonds (distance) P-C4' energy: -30.427
flat angles C4'-P-C4' energy: -12.038
flat angles P-C4'-P energy: -14.718
tors. eta vs tors. theta energy: -7.376
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: 1, replica: 4
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -431.729478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.729478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.457084 (E_RNA)
where:
Base-Base interactions energy: -291.272
where: short stacking energy: -123.814
Base-Backbone interact. energy: -1.800
local terms energy: -144.421119
where:
bonds (distance) C4'-P energy: -29.084
bonds (distance) P-C4' energy: -30.936
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -34.547
Dist. restrs. and SS energy: 4.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -419.554604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.554604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.335929 (E_RNA)
where:
Base-Base interactions energy: -282.307
where: short stacking energy: -117.561
Base-Backbone interact. energy: 0.644
local terms energy: -143.672481
where:
bonds (distance) C4'-P energy: -25.180
bonds (distance) P-C4' energy: -30.976
flat angles C4'-P-C4' energy: -27.469
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -37.452
Dist. restrs. and SS energy: 5.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -425.338660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.338660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.879031 (E_RNA)
where:
Base-Base interactions energy: -300.930
where: short stacking energy: -110.670
Base-Backbone interact. energy: 0.875
local terms energy: -129.824160
where:
bonds (distance) C4'-P energy: -22.722
bonds (distance) P-C4' energy: -26.237
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -29.321
Dist. restrs. and SS energy: 4.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -384.886465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.886465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.229532 (E_RNA)
where:
Base-Base interactions energy: -252.923
where: short stacking energy: -101.098
Base-Backbone interact. energy: -1.539
local terms energy: -131.767726
where:
bonds (distance) C4'-P energy: -30.235
bonds (distance) P-C4' energy: -24.738
flat angles C4'-P-C4' energy: -24.244
flat angles P-C4'-P energy: -25.370
tors. eta vs tors. theta energy: -27.181
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -354.564479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.564479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.573774 (E_RNA)
where:
Base-Base interactions energy: -230.978
where: short stacking energy: -102.043
Base-Backbone interact. energy: 0.046
local terms energy: -125.642249
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -27.603
flat angles P-C4'-P energy: -18.127
tors. eta vs tors. theta energy: -28.194
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: 6, replica: 5
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -322.741345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.741345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.613890 (E_RNA)
where:
Base-Base interactions energy: -206.847
where: short stacking energy: -91.802
Base-Backbone interact. energy: -2.198
local terms energy: -118.500736
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -28.421
flat angles C4'-P-C4' energy: -23.201
flat angles P-C4'-P energy: -17.022
tors. eta vs tors. theta energy: -23.293
Dist. restrs. and SS energy: 3.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -273.322233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.322233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.521104 (E_RNA)
where:
Base-Base interactions energy: -175.917
where: short stacking energy: -69.176
Base-Backbone interact. energy: -0.398
local terms energy: -100.205786
where:
bonds (distance) C4'-P energy: -21.540
bonds (distance) P-C4' energy: -23.684
flat angles C4'-P-C4' energy: -23.083
flat angles P-C4'-P energy: -19.613
tors. eta vs tors. theta energy: -12.286
Dist. restrs. and SS energy: 3.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -271.859348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.859348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.916888 (E_RNA)
where:
Base-Base interactions energy: -173.366
where: short stacking energy: -71.601
Base-Backbone interact. energy: 2.147
local terms energy: -103.698420
where:
bonds (distance) C4'-P energy: -26.501
bonds (distance) P-C4' energy: -28.014
flat angles C4'-P-C4' energy: -19.507
flat angles P-C4'-P energy: -14.180
tors. eta vs tors. theta energy: -15.497
Dist. restrs. and SS energy: 3.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -432.320174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.320174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.737022 (E_RNA)
where:
Base-Base interactions energy: -295.838
where: short stacking energy: -126.112
Base-Backbone interact. energy: -1.110
local terms energy: -137.789248
where:
bonds (distance) C4'-P energy: -27.466
bonds (distance) P-C4' energy: -24.176
flat angles C4'-P-C4' energy: -31.595
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -32.800
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -423.586195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.586195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.065325 (E_RNA)
where:
Base-Base interactions energy: -296.271
where: short stacking energy: -113.200
Base-Backbone interact. energy: -0.226
local terms energy: -129.568471
where:
bonds (distance) C4'-P energy: -24.391
bonds (distance) P-C4' energy: -27.291
flat angles C4'-P-C4' energy: -27.079
flat angles P-C4'-P energy: -18.790
tors. eta vs tors. theta energy: -32.017
Dist. restrs. and SS energy: 2.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -417.887919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.887919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.492760 (E_RNA)
where:
Base-Base interactions energy: -283.890
where: short stacking energy: -116.283
Base-Backbone interact. energy: -2.041
local terms energy: -137.561762
where:
bonds (distance) C4'-P energy: -30.658
bonds (distance) P-C4' energy: -27.038
flat angles C4'-P-C4' energy: -27.009
flat angles P-C4'-P energy: -19.618
tors. eta vs tors. theta energy: -33.239
Dist. restrs. and SS energy: 5.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -357.685719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.685719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.101188 (E_RNA)
where:
Base-Base interactions energy: -246.330
where: short stacking energy: -93.642
Base-Backbone interact. energy: -2.351
local terms energy: -110.420332
where:
bonds (distance) C4'-P energy: -18.945
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -25.061
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -20.815
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: 5, replica: 7
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -339.832859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.832859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.373140 (E_RNA)
where:
Base-Base interactions energy: -248.004
where: short stacking energy: -105.331
Base-Backbone interact. energy: -0.400
local terms energy: -91.969648
where:
bonds (distance) C4'-P energy: -14.825
bonds (distance) P-C4' energy: -27.318
flat angles C4'-P-C4' energy: -19.842
flat angles P-C4'-P energy: -11.491
tors. eta vs tors. theta energy: -18.493
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -304.754005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.754005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.554147 (E_RNA)
where:
Base-Base interactions energy: -193.138
where: short stacking energy: -81.348
Base-Backbone interact. energy: -0.647
local terms energy: -112.769394
where:
bonds (distance) C4'-P energy: -23.523
bonds (distance) P-C4' energy: -29.787
flat angles C4'-P-C4' energy: -20.762
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -16.599
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: 8
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -301.469547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.469547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.069670 (E_RNA)
where:
Base-Base interactions energy: -196.058
where: short stacking energy: -85.452
Base-Backbone interact. energy: 0.332
local terms energy: -112.343293
where:
bonds (distance) C4'-P energy: -24.892
bonds (distance) P-C4' energy: -29.861
flat angles C4'-P-C4' energy: -28.177
flat angles P-C4'-P energy: -13.152
tors. eta vs tors. theta energy: -16.261
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: 8, replica: 6
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -266.060302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.060302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.495900 (E_RNA)
where:
Base-Base interactions energy: -173.565
where: short stacking energy: -74.502
Base-Backbone interact. energy: -0.471
local terms energy: -95.459370
where:
bonds (distance) C4'-P energy: -20.940
bonds (distance) P-C4' energy: -20.185
flat angles C4'-P-C4' energy: -25.483
flat angles P-C4'-P energy: -12.193
tors. eta vs tors. theta energy: -16.658
Dist. restrs. and SS energy: 3.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -431.963508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.963508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.689753 (E_RNA)
where:
Base-Base interactions energy: -297.621
where: short stacking energy: -121.367
Base-Backbone interact. energy: -0.312
local terms energy: -136.756462
where:
bonds (distance) C4'-P energy: -29.794
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -16.569
tors. eta vs tors. theta energy: -29.217
Dist. restrs. and SS energy: 2.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -428.374811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.374811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.997469 (E_RNA)
where:
Base-Base interactions energy: -292.642
where: short stacking energy: -126.037
Base-Backbone interact. energy: -1.453
local terms energy: -137.128857
where:
bonds (distance) C4'-P energy: -24.279
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -28.877
flat angles P-C4'-P energy: -20.556
tors. eta vs tors. theta energy: -34.432
Dist. restrs. and SS energy: 2.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -397.317440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.317440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.998996 (E_RNA)
where:
Base-Base interactions energy: -275.637
where: short stacking energy: -113.835
Base-Backbone interact. energy: -0.201
local terms energy: -128.160851
where:
bonds (distance) C4'-P energy: -28.786
bonds (distance) P-C4' energy: -23.256
flat angles C4'-P-C4' energy: -23.551
flat angles P-C4'-P energy: -18.849
tors. eta vs tors. theta energy: -33.719
Dist. restrs. and SS energy: 6.682 (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: 2
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -358.311475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.311475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.585124 (E_RNA)
where:
Base-Base interactions energy: -241.044
where: short stacking energy: -96.209
Base-Backbone interact. energy: -0.713
local terms energy: -118.828092
where:
bonds (distance) C4'-P energy: -25.757
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -20.817
tors. eta vs tors. theta energy: -13.102
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -332.910869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.910869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.962586 (E_RNA)
where:
Base-Base interactions energy: -222.207
where: short stacking energy: -94.342
Base-Backbone interact. energy: 0.588
local terms energy: -111.343584
where:
bonds (distance) C4'-P energy: -21.189
bonds (distance) P-C4' energy: -26.803
flat angles C4'-P-C4' energy: -27.985
flat angles P-C4'-P energy: -17.149
tors. eta vs tors. theta energy: -18.218
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: 6, replica: 5
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -323.123062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.123062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.967669 (E_RNA)
where:
Base-Base interactions energy: -226.147
where: short stacking energy: -101.710
Base-Backbone interact. energy: -0.290
local terms energy: -99.963899
where:
bonds (distance) C4'-P energy: -18.983
bonds (distance) P-C4' energy: -24.642
flat angles C4'-P-C4' energy: -27.913
flat angles P-C4'-P energy: -10.010
tors. eta vs tors. theta energy: -18.416
Dist. restrs. and SS energy: 2.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -283.842832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.842832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.933523 (E_RNA)
where:
Base-Base interactions energy: -178.790
where: short stacking energy: -76.188
Base-Backbone interact. energy: -1.386
local terms energy: -104.757415
where:
bonds (distance) C4'-P energy: -25.917
bonds (distance) P-C4' energy: -19.772
flat angles C4'-P-C4' energy: -21.775
flat angles P-C4'-P energy: -21.116
tors. eta vs tors. theta energy: -16.178
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: 8, replica: 8
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -272.481568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.481568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.717000 (E_RNA)
where:
Base-Base interactions energy: -172.844
where: short stacking energy: -72.357
Base-Backbone interact. energy: 0.031
local terms energy: -101.904764
where:
bonds (distance) C4'-P energy: -31.200
bonds (distance) P-C4' energy: -22.028
flat angles C4'-P-C4' energy: -23.674
flat angles P-C4'-P energy: -17.333
tors. eta vs tors. theta energy: -7.671
Dist. restrs. and SS energy: 2.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -435.793763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.793763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.664591 (E_RNA)
where:
Base-Base interactions energy: -306.746
where: short stacking energy: -125.923
Base-Backbone interact. energy: -0.741
local terms energy: -130.177960
where:
bonds (distance) C4'-P energy: -31.944
bonds (distance) P-C4' energy: -31.076
flat angles C4'-P-C4' energy: -25.890
flat angles P-C4'-P energy: -15.180
tors. eta vs tors. theta energy: -26.087
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -437.876173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.876173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.740725 (E_RNA)
where:
Base-Base interactions energy: -304.937
where: short stacking energy: -128.141
Base-Backbone interact. energy: -1.300
local terms energy: -135.714247
where:
bonds (distance) C4'-P energy: -22.092
bonds (distance) P-C4' energy: -30.033
flat angles C4'-P-C4' energy: -29.872
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -32.028
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.211 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -402.033998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.033998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.950162 (E_RNA)
where:
Base-Base interactions energy: -270.664
where: short stacking energy: -119.995
Base-Backbone interact. energy: -0.502
local terms energy: -135.783734
where:
bonds (distance) C4'-P energy: -28.224
bonds (distance) P-C4' energy: -24.104
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -17.235
tors. eta vs tors. theta energy: -37.880
Dist. restrs. and SS energy: 4.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -333.033414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.033414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.783112 (E_RNA)
where:
Base-Base interactions energy: -233.359
where: short stacking energy: -104.946
Base-Backbone interact. energy: -1.925
local terms energy: -99.499240
where:
bonds (distance) C4'-P energy: -23.120
bonds (distance) P-C4' energy: -22.745
flat angles C4'-P-C4' energy: -19.188
flat angles P-C4'-P energy: -11.510
tors. eta vs tors. theta energy: -22.936
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: 5, replica: 2
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -361.864149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.864149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.105662 (E_RNA)
where:
Base-Base interactions energy: -246.998
where: short stacking energy: -97.574
Base-Backbone interact. energy: -0.682
local terms energy: -116.425050
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -23.580
flat angles C4'-P-C4' energy: -28.801
flat angles P-C4'-P energy: -19.060
tors. eta vs tors. theta energy: -18.937
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: 6, replica: 6
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -300.080011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.080011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.943733 (E_RNA)
where:
Base-Base interactions energy: -220.971
where: short stacking energy: -92.129
Base-Backbone interact. energy: -1.958
local terms energy: -80.014111
where:
bonds (distance) C4'-P energy: -19.618
bonds (distance) P-C4' energy: -16.920
flat angles C4'-P-C4' energy: -20.102
flat angles P-C4'-P energy: -7.681
tors. eta vs tors. theta energy: -15.694
Dist. restrs. and SS energy: 2.864 (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: 393
Temperature: 1.285714
Total energy: -311.614590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.614590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.025539 (E_RNA)
where:
Base-Base interactions energy: -217.238
where: short stacking energy: -92.473
Base-Backbone interact. energy: -1.310
local terms energy: -95.905567
where:
bonds (distance) C4'-P energy: -11.928
bonds (distance) P-C4' energy: -25.638
flat angles C4'-P-C4' energy: -28.968
flat angles P-C4'-P energy: -12.782
tors. eta vs tors. theta energy: -16.590
Dist. restrs. and SS energy: 2.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -273.659608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.659608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.998320 (E_RNA)
where:
Base-Base interactions energy: -190.577
where: short stacking energy: -81.514
Base-Backbone interact. energy: -0.926
local terms energy: -85.592107
where:
bonds (distance) C4'-P energy: -11.196
bonds (distance) P-C4' energy: -20.909
flat angles C4'-P-C4' energy: -19.764
flat angles P-C4'-P energy: -14.792
tors. eta vs tors. theta energy: -18.931
Dist. restrs. and SS energy: 3.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -425.377799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.377799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.163000 (E_RNA)
where:
Base-Base interactions energy: -296.280
where: short stacking energy: -125.310
Base-Backbone interact. energy: -2.973
local terms energy: -126.910049
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -22.077
flat angles C4'-P-C4' energy: -24.852
flat angles P-C4'-P energy: -22.479
tors. eta vs tors. theta energy: -32.241
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -424.311484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.311484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.332445 (E_RNA)
where:
Base-Base interactions energy: -296.159
where: short stacking energy: -117.310
Base-Backbone interact. energy: -0.774
local terms energy: -129.399110
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -24.240
flat angles C4'-P-C4' energy: -28.274
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -30.032
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: 3, replica: 7
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -346.473599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.473599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.610507 (E_RNA)
where:
Base-Base interactions energy: -238.348
where: short stacking energy: -111.819
Base-Backbone interact. energy: -0.547
local terms energy: -109.715992
where:
bonds (distance) C4'-P energy: -22.183
bonds (distance) P-C4' energy: -23.144
flat angles C4'-P-C4' energy: -22.000
flat angles P-C4'-P energy: -19.427
tors. eta vs tors. theta energy: -22.961
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: 4, replica: 1
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -386.796853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.796853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.802454 (E_RNA)
where:
Base-Base interactions energy: -268.495
where: short stacking energy: -113.777
Base-Backbone interact. energy: -1.114
local terms energy: -124.193634
where:
bonds (distance) C4'-P energy: -21.535
bonds (distance) P-C4' energy: -27.457
flat angles C4'-P-C4' energy: -30.817
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -26.293
Dist. restrs. and SS energy: 7.006 (S_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: 394
Temperature: 1.157143
Total energy: -374.177809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.177809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.294045 (E_RNA)
where:
Base-Base interactions energy: -264.631
where: short stacking energy: -109.661
Base-Backbone interact. energy: -0.543
local terms energy: -111.120214
where:
bonds (distance) C4'-P energy: -20.432
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -25.158
flat angles P-C4'-P energy: -15.075
tors. eta vs tors. theta energy: -24.603
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -309.385619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.385619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.899046 (E_RNA)
where:
Base-Base interactions energy: -202.550
where: short stacking energy: -86.410
Base-Backbone interact. energy: -1.761
local terms energy: -108.588000
where:
bonds (distance) C4'-P energy: -23.922
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -27.662
flat angles P-C4'-P energy: -12.741
tors. eta vs tors. theta energy: -16.009
Dist. restrs. and SS energy: 3.513 (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: 394
Temperature: 1.285714
Total energy: -269.756927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.756927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.732305 (E_RNA)
where:
Base-Base interactions energy: -181.164
where: short stacking energy: -78.627
Base-Backbone interact. energy: 0.643
local terms energy: -92.211723
where:
bonds (distance) C4'-P energy: -24.625
bonds (distance) P-C4' energy: -20.464
flat angles C4'-P-C4' energy: -20.966
flat angles P-C4'-P energy: -17.092
tors. eta vs tors. theta energy: -9.065
Dist. restrs. and SS energy: 2.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -301.289895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.289895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.517618 (E_RNA)
where:
Base-Base interactions energy: -204.098
where: short stacking energy: -83.817
Base-Backbone interact. energy: -0.205
local terms energy: -100.870617
where:
bonds (distance) C4'-P energy: -18.925
bonds (distance) P-C4' energy: -31.061
flat angles C4'-P-C4' energy: -26.234
flat angles P-C4'-P energy: -9.762
tors. eta vs tors. theta energy: -14.890
Dist. restrs. and SS energy: 2.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -427.894380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.894380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.484025 (E_RNA)
where:
Base-Base interactions energy: -296.279
where: short stacking energy: -117.891
Base-Backbone interact. energy: 0.376
local terms energy: -134.581174
where:
bonds (distance) C4'-P energy: -26.262
bonds (distance) P-C4' energy: -27.530
flat angles C4'-P-C4' energy: -27.968
flat angles P-C4'-P energy: -22.415
tors. eta vs tors. theta energy: -30.406
Dist. restrs. and SS energy: 2.590 (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: 3
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -417.023529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.023529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.852089 (E_RNA)
where:
Base-Base interactions energy: -296.882
where: short stacking energy: -108.052
Base-Backbone interact. energy: -1.056
local terms energy: -119.914412
where:
bonds (distance) C4'-P energy: -24.443
bonds (distance) P-C4' energy: -27.763
flat angles C4'-P-C4' energy: -28.542
flat angles P-C4'-P energy: -16.333
tors. eta vs tors. theta energy: -22.833
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -357.238878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.238878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.502715 (E_RNA)
where:
Base-Base interactions energy: -233.655
where: short stacking energy: -92.089
Base-Backbone interact. energy: -0.534
local terms energy: -123.314116
where:
bonds (distance) C4'-P energy: -28.412
bonds (distance) P-C4' energy: -29.303
flat angles C4'-P-C4' energy: -27.027
flat angles P-C4'-P energy: -21.171
tors. eta vs tors. theta energy: -17.400
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: 4, replica: 1
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -403.249993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.249993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.483339 (E_RNA)
where:
Base-Base interactions energy: -280.778
where: short stacking energy: -124.064
Base-Backbone interact. energy: -0.890
local terms energy: -126.815259
where:
bonds (distance) C4'-P energy: -23.415
bonds (distance) P-C4' energy: -18.446
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -29.591
Dist. restrs. and SS energy: 5.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -367.543837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.543837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.559733 (E_RNA)
where:
Base-Base interactions energy: -260.416
where: short stacking energy: -111.547
Base-Backbone interact. energy: -0.734
local terms energy: -108.410077
where:
bonds (distance) C4'-P energy: -21.731
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -27.109
flat angles P-C4'-P energy: -8.988
tors. eta vs tors. theta energy: -24.058
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: 6, replica: 8
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -299.054426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.054426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.332247 (E_RNA)
where:
Base-Base interactions energy: -197.864
where: short stacking energy: -80.877
Base-Backbone interact. energy: 0.219
local terms energy: -102.687561
where:
bonds (distance) C4'-P energy: -20.958
bonds (distance) P-C4' energy: -27.269
flat angles C4'-P-C4' energy: -23.180
flat angles P-C4'-P energy: -13.499
tors. eta vs tors. theta energy: -17.782
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: 7, replica: 6
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -282.407555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.407555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.638631 (E_RNA)
where:
Base-Base interactions energy: -172.963
where: short stacking energy: -84.883
Base-Backbone interact. energy: -0.168
local terms energy: -111.507011
where:
bonds (distance) C4'-P energy: -25.361
bonds (distance) P-C4' energy: -27.032
flat angles C4'-P-C4' energy: -18.657
flat angles P-C4'-P energy: -19.714
tors. eta vs tors. theta energy: -20.743
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: 8, replica: 5
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -292.910083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.910083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.572175 (E_RNA)
where:
Base-Base interactions energy: -205.477
where: short stacking energy: -75.419
Base-Backbone interact. energy: -1.302
local terms energy: -89.792511
where:
bonds (distance) C4'-P energy: -15.103
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -22.930
flat angles P-C4'-P energy: -15.271
tors. eta vs tors. theta energy: -16.864
Dist. restrs. and SS energy: 3.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -424.286278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.286278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.109382 (E_RNA)
where:
Base-Base interactions energy: -294.744
where: short stacking energy: -117.217
Base-Backbone interact. energy: -0.979
local terms energy: -130.386220
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -15.783
tors. eta vs tors. theta energy: -27.323
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -429.187071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.187071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.670019 (E_RNA)
where:
Base-Base interactions energy: -293.299
where: short stacking energy: -124.781
Base-Backbone interact. energy: -0.720
local terms energy: -137.651312
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -30.769
flat angles C4'-P-C4' energy: -26.276
flat angles P-C4'-P energy: -22.343
tors. eta vs tors. theta energy: -31.607
Dist. restrs. and SS energy: 2.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -417.745733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.745733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.541093 (E_RNA)
where:
Base-Base interactions energy: -277.577
where: short stacking energy: -114.733
Base-Backbone interact. energy: -1.012
local terms energy: -143.952577
where:
bonds (distance) C4'-P energy: -28.908
bonds (distance) P-C4' energy: -31.088
flat angles C4'-P-C4' energy: -29.412
flat angles P-C4'-P energy: -20.815
tors. eta vs tors. theta energy: -33.729
Dist. restrs. and SS energy: 4.795 (S_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: 396
Temperature: 1.092857
Total energy: -349.617327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.617327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.882602 (E_RNA)
where:
Base-Base interactions energy: -230.057
where: short stacking energy: -101.632
Base-Backbone interact. energy: 5.585
local terms energy: -125.410614
where:
bonds (distance) C4'-P energy: -24.712
bonds (distance) P-C4' energy: -28.607
flat angles C4'-P-C4' energy: -29.364
flat angles P-C4'-P energy: -20.027
tors. eta vs tors. theta energy: -22.700
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -379.378114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.378114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.772665 (E_RNA)
where:
Base-Base interactions energy: -260.877
where: short stacking energy: -99.552
Base-Backbone interact. energy: -1.925
local terms energy: -118.969823
where:
bonds (distance) C4'-P energy: -30.624
bonds (distance) P-C4' energy: -27.968
flat angles C4'-P-C4' energy: -23.137
flat angles P-C4'-P energy: -17.435
tors. eta vs tors. theta energy: -19.807
Dist. restrs. and SS energy: 2.395 (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: 396
Temperature: 1.221429
Total energy: -304.799863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.799863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.098190 (E_RNA)
where:
Base-Base interactions energy: -200.501
where: short stacking energy: -84.231
Base-Backbone interact. energy: -0.093
local terms energy: -105.504444
where:
bonds (distance) C4'-P energy: -22.515
bonds (distance) P-C4' energy: -17.655
flat angles C4'-P-C4' energy: -28.524
flat angles P-C4'-P energy: -19.714
tors. eta vs tors. theta energy: -17.097
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -322.699622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.699622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.683790 (E_RNA)
where:
Base-Base interactions energy: -224.448
where: short stacking energy: -98.242
Base-Backbone interact. energy: 0.285
local terms energy: -104.317834
where:
bonds (distance) C4'-P energy: -15.656
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -20.626
flat angles P-C4'-P energy: -17.952
tors. eta vs tors. theta energy: -23.086
Dist. restrs. and SS energy: 4.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -271.711027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.711027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.183684 (E_RNA)
where:
Base-Base interactions energy: -163.775
where: short stacking energy: -63.147
Base-Backbone interact. energy: -2.463
local terms energy: -105.945452
where:
bonds (distance) C4'-P energy: -22.783
bonds (distance) P-C4' energy: -24.570
flat angles C4'-P-C4' energy: -25.941
flat angles P-C4'-P energy: -16.699
tors. eta vs tors. theta energy: -15.952
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -429.163708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.163708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.646479 (E_RNA)
where:
Base-Base interactions energy: -288.108
where: short stacking energy: -111.090
Base-Backbone interact. energy: -0.901
local terms energy: -141.638060
where:
bonds (distance) C4'-P energy: -32.183
bonds (distance) P-C4' energy: -31.307
flat angles C4'-P-C4' energy: -29.474
flat angles P-C4'-P energy: -19.898
tors. eta vs tors. theta energy: -28.776
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: 397
Temperature: 0.964286
Total energy: -426.175359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.175359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.488830 (E_RNA)
where:
Base-Base interactions energy: -307.413
where: short stacking energy: -119.447
Base-Backbone interact. energy: -0.731
local terms energy: -120.345516
where:
bonds (distance) C4'-P energy: -24.949
bonds (distance) P-C4' energy: -21.628
flat angles C4'-P-C4' energy: -23.955
flat angles P-C4'-P energy: -18.352
tors. eta vs tors. theta energy: -31.462
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: 3, replica: 4
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -422.600098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.600098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.132472 (E_RNA)
where:
Base-Base interactions energy: -301.905
where: short stacking energy: -131.533
Base-Backbone interact. energy: -0.011
local terms energy: -123.215785
where:
bonds (distance) C4'-P energy: -18.590
bonds (distance) P-C4' energy: -29.849
flat angles C4'-P-C4' energy: -28.056
flat angles P-C4'-P energy: -15.099
tors. eta vs tors. theta energy: -31.622
Dist. restrs. and SS energy: 2.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -361.119128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.119128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.961369 (E_RNA)
where:
Base-Base interactions energy: -242.898
where: short stacking energy: -112.977
Base-Backbone interact. energy: -0.293
local terms energy: -118.770128
where:
bonds (distance) C4'-P energy: -22.469
bonds (distance) P-C4' energy: -24.405
flat angles C4'-P-C4' energy: -30.994
flat angles P-C4'-P energy: -19.747
tors. eta vs tors. theta energy: -21.156
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -364.722575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.722575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.439638 (E_RNA)
where:
Base-Base interactions energy: -254.196
where: short stacking energy: -108.508
Base-Backbone interact. energy: -1.350
local terms energy: -110.893281
where:
bonds (distance) C4'-P energy: -18.426
bonds (distance) P-C4' energy: -26.962
flat angles C4'-P-C4' energy: -28.179
flat angles P-C4'-P energy: -9.418
tors. eta vs tors. theta energy: -27.908
Dist. restrs. and SS energy: 1.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -320.833450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.833450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.682287 (E_RNA)
where:
Base-Base interactions energy: -207.921
where: short stacking energy: -89.957
Base-Backbone interact. energy: -0.566
local terms energy: -113.195243
where:
bonds (distance) C4'-P energy: -24.002
bonds (distance) P-C4' energy: -25.631
flat angles C4'-P-C4' energy: -23.680
flat angles P-C4'-P energy: -17.656
tors. eta vs tors. theta energy: -22.227
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: 8
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -287.005962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.005962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.310317 (E_RNA)
where:
Base-Base interactions energy: -183.369
where: short stacking energy: -80.361
Base-Backbone interact. energy: -0.547
local terms energy: -105.394298
where:
bonds (distance) C4'-P energy: -20.800
bonds (distance) P-C4' energy: -27.350
flat angles C4'-P-C4' energy: -16.800
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -21.808
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -276.782667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.782667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.756866 (E_RNA)
where:
Base-Base interactions energy: -183.820
where: short stacking energy: -76.815
Base-Backbone interact. energy: -0.854
local terms energy: -93.082885
where:
bonds (distance) C4'-P energy: -15.305
bonds (distance) P-C4' energy: -25.395
flat angles C4'-P-C4' energy: -19.737
flat angles P-C4'-P energy: -18.562
tors. eta vs tors. theta energy: -14.083
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -442.088778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.088778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.476278 (E_RNA)
where:
Base-Base interactions energy: -310.929
where: short stacking energy: -125.495
Base-Backbone interact. energy: -1.377
local terms energy: -132.170327
where:
bonds (distance) C4'-P energy: -31.060
bonds (distance) P-C4' energy: -28.212
flat angles C4'-P-C4' energy: -27.609
flat angles P-C4'-P energy: -18.909
tors. eta vs tors. theta energy: -26.380
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: 2, replica: 3
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -422.188768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.188768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.247071 (E_RNA)
where:
Base-Base interactions energy: -287.622
where: short stacking energy: -114.210
Base-Backbone interact. energy: -1.483
local terms energy: -135.141896
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -28.499
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -23.873
tors. eta vs tors. theta energy: -26.828
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: 3, replica: 7
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -380.492036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.492036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.101328 (E_RNA)
where:
Base-Base interactions energy: -267.052
where: short stacking energy: -121.495
Base-Backbone interact. energy: 3.159
local terms energy: -117.208185
where:
bonds (distance) C4'-P energy: -19.667
bonds (distance) P-C4' energy: -22.469
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -18.961
tors. eta vs tors. theta energy: -25.111
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -420.391100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.391100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.297250 (E_RNA)
where:
Base-Base interactions energy: -285.844
where: short stacking energy: -122.924
Base-Backbone interact. energy: -2.455
local terms energy: -135.998559
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -30.772
flat angles C4'-P-C4' energy: -27.285
flat angles P-C4'-P energy: -18.435
tors. eta vs tors. theta energy: -34.079
Dist. restrs. and SS energy: 3.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -357.930956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.930956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.333787 (E_RNA)
where:
Base-Base interactions energy: -235.238
where: short stacking energy: -96.040
Base-Backbone interact. energy: -1.277
local terms energy: -122.818203
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -25.778
flat angles C4'-P-C4' energy: -28.992
flat angles P-C4'-P energy: -17.795
tors. eta vs tors. theta energy: -20.963
Dist. restrs. and SS energy: 1.403 (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: 398
Temperature: 1.221429
Total energy: -316.649574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.649574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.560824 (E_RNA)
where:
Base-Base interactions energy: -202.635
where: short stacking energy: -87.353
Base-Backbone interact. energy: 0.760
local terms energy: -115.686358
where:
bonds (distance) C4'-P energy: -25.915
bonds (distance) P-C4' energy: -21.198
flat angles C4'-P-C4' energy: -24.701
flat angles P-C4'-P energy: -20.453
tors. eta vs tors. theta energy: -23.419
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -280.001357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.001357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.519788 (E_RNA)
where:
Base-Base interactions energy: -185.917
where: short stacking energy: -80.727
Base-Backbone interact. energy: -0.721
local terms energy: -94.882174
where:
bonds (distance) C4'-P energy: -19.206
bonds (distance) P-C4' energy: -21.284
flat angles C4'-P-C4' energy: -23.628
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -14.180
Dist. restrs. and SS energy: 1.518 (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: 8
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -279.507009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.507009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.395826 (E_RNA)
where:
Base-Base interactions energy: -193.871
where: short stacking energy: -91.414
Base-Backbone interact. energy: -0.634
local terms energy: -85.890589
where:
bonds (distance) C4'-P energy: -19.362
bonds (distance) P-C4' energy: -23.170
flat angles C4'-P-C4' energy: -19.969
flat angles P-C4'-P energy: -9.697
tors. eta vs tors. theta energy: -13.693
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: 1, replica: 1
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -438.560226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.560226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.481379 (E_RNA)
where:
Base-Base interactions energy: -304.811
where: short stacking energy: -123.274
Base-Backbone interact. energy: -1.375
local terms energy: -136.295208
where:
bonds (distance) C4'-P energy: -24.766
bonds (distance) P-C4' energy: -32.155
flat angles C4'-P-C4' energy: -26.223
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -34.076
Dist. restrs. and SS energy: 3.921 (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: 3
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -417.972308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.972308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.657258 (E_RNA)
where:
Base-Base interactions energy: -293.681
where: short stacking energy: -116.080
Base-Backbone interact. energy: -0.895
local terms energy: -125.081025
where:
bonds (distance) C4'-P energy: -27.930
bonds (distance) P-C4' energy: -25.276
flat angles C4'-P-C4' energy: -24.280
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -25.968
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: 399
Temperature: 1.028571
Total energy: -370.758681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.758681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.893154 (E_RNA)
where:
Base-Base interactions energy: -247.156
where: short stacking energy: -110.135
Base-Backbone interact. energy: -0.196
local terms energy: -123.541482
where:
bonds (distance) C4'-P energy: -30.317
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -26.971
flat angles P-C4'-P energy: -14.829
tors. eta vs tors. theta energy: -22.098
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -405.550174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.550174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.441705 (E_RNA)
where:
Base-Base interactions energy: -288.892
where: short stacking energy: -130.669
Base-Backbone interact. energy: -0.826
local terms energy: -117.724018
where:
bonds (distance) C4'-P energy: -21.622
bonds (distance) P-C4' energy: -24.342
flat angles C4'-P-C4' energy: -23.152
flat angles P-C4'-P energy: -18.222
tors. eta vs tors. theta energy: -30.386
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: 5, replica: 2
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -338.539890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.539890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.483568 (E_RNA)
where:
Base-Base interactions energy: -238.505
where: short stacking energy: -92.699
Base-Backbone interact. energy: -0.552
local terms energy: -100.490231
where:
bonds (distance) C4'-P energy: -23.379
bonds (distance) P-C4' energy: -27.477
flat angles C4'-P-C4' energy: -20.686
flat angles P-C4'-P energy: -7.693
tors. eta vs tors. theta energy: -21.255
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -313.377808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.377808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.386396 (E_RNA)
where:
Base-Base interactions energy: -209.195
where: short stacking energy: -91.836
Base-Backbone interact. energy: -0.578
local terms energy: -106.613188
where:
bonds (distance) C4'-P energy: -23.127
bonds (distance) P-C4' energy: -25.512
flat angles C4'-P-C4' energy: -24.062
flat angles P-C4'-P energy: -18.243
tors. eta vs tors. theta energy: -15.668
Dist. restrs. and SS energy: 3.009 (S_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: 399
Temperature: 1.285714
Total energy: -296.825062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.825062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.956541 (E_RNA)
where:
Base-Base interactions energy: -192.539
where: short stacking energy: -82.207
Base-Backbone interact. energy: -1.397
local terms energy: -104.020728
where:
bonds (distance) C4'-P energy: -25.152
bonds (distance) P-C4' energy: -27.736
flat angles C4'-P-C4' energy: -17.560
flat angles P-C4'-P energy: -16.880
tors. eta vs tors. theta energy: -16.693
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: 8, replica: 8
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -282.408429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.408429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.749921 (E_RNA)
where:
Base-Base interactions energy: -180.025
where: short stacking energy: -75.709
Base-Backbone interact. energy: 0.880
local terms energy: -104.604783
where:
bonds (distance) C4'-P energy: -22.676
bonds (distance) P-C4' energy: -28.086
flat angles C4'-P-C4' energy: -16.890
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -18.454
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -432.353825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.353825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.293627 (E_RNA)
where:
Base-Base interactions energy: -315.755
where: short stacking energy: -120.686
Base-Backbone interact. energy: -1.607
local terms energy: -117.931624
where:
bonds (distance) C4'-P energy: -21.464
bonds (distance) P-C4' energy: -31.198
flat angles C4'-P-C4' energy: -19.269
flat angles P-C4'-P energy: -14.715
tors. eta vs tors. theta energy: -31.285
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -442.569993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.569993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.868426 (E_RNA)
where:
Base-Base interactions energy: -305.339
where: short stacking energy: -125.956
Base-Backbone interact. energy: -0.421
local terms energy: -140.109179
where:
bonds (distance) C4'-P energy: -25.764
bonds (distance) P-C4' energy: -30.212
flat angles C4'-P-C4' energy: -24.967
flat angles P-C4'-P energy: -25.033
tors. eta vs tors. theta energy: -34.133
Dist. restrs. and SS energy: 3.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -405.926854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.926854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.786726 (E_RNA)
where:
Base-Base interactions energy: -283.884
where: short stacking energy: -116.856
Base-Backbone interact. energy: -0.582
local terms energy: -123.320671
where:
bonds (distance) C4'-P energy: -27.830
bonds (distance) P-C4' energy: -25.135
flat angles C4'-P-C4' energy: -31.035
flat angles P-C4'-P energy: -12.149
tors. eta vs tors. theta energy: -27.172
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: 4, replica: 7
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -364.301786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.301786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.387028 (E_RNA)
where:
Base-Base interactions energy: -250.014
where: short stacking energy: -111.196
Base-Backbone interact. energy: 6.002
local terms energy: -120.374689
where:
bonds (distance) C4'-P energy: -20.827
bonds (distance) P-C4' energy: -24.276
flat angles C4'-P-C4' energy: -31.487
flat angles P-C4'-P energy: -22.118
tors. eta vs tors. theta energy: -21.667
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -343.979344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.979344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.364504 (E_RNA)
where:
Base-Base interactions energy: -239.412
where: short stacking energy: -95.414
Base-Backbone interact. energy: -0.104
local terms energy: -104.848359
where:
bonds (distance) C4'-P energy: -20.575
bonds (distance) P-C4' energy: -26.353
flat angles C4'-P-C4' energy: -22.129
flat angles P-C4'-P energy: -14.914
tors. eta vs tors. theta energy: -20.878
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -328.052829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.052829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.970447 (E_RNA)
where:
Base-Base interactions energy: -218.316
where: short stacking energy: -92.525
Base-Backbone interact. energy: -0.175
local terms energy: -111.650567
where:
bonds (distance) C4'-P energy: -21.587
bonds (distance) P-C4' energy: -25.203
flat angles C4'-P-C4' energy: -26.781
flat angles P-C4'-P energy: -16.673
tors. eta vs tors. theta energy: -21.407
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -298.247762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.247762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.633527 (E_RNA)
where:
Base-Base interactions energy: -199.305
where: short stacking energy: -84.734
Base-Backbone interact. energy: -1.237
local terms energy: -100.092112
where:
bonds (distance) C4'-P energy: -21.147
bonds (distance) P-C4' energy: -24.646
flat angles C4'-P-C4' energy: -20.318
flat angles P-C4'-P energy: -17.479
tors. eta vs tors. theta energy: -16.502
Dist. restrs. and SS energy: 2.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -262.277009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.277009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.445270 (E_RNA)
where:
Base-Base interactions energy: -171.192
where: short stacking energy: -79.127
Base-Backbone interact. energy: -0.514
local terms energy: -96.738588
where:
bonds (distance) C4'-P energy: -13.294
bonds (distance) P-C4' energy: -27.675
flat angles C4'-P-C4' energy: -23.695
flat angles P-C4'-P energy: -16.062
tors. eta vs tors. theta energy: -16.012
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: 1, replica: 3
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -447.466345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.466345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.851590 (E_RNA)
where:
Base-Base interactions energy: -316.618
where: short stacking energy: -130.115
Base-Backbone interact. energy: -1.912
local terms energy: -132.321078
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -22.244
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -19.547
tors. eta vs tors. theta energy: -30.501
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: 2, replica: 1
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -405.687129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.687129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.758371 (E_RNA)
where:
Base-Base interactions energy: -280.944
where: short stacking energy: -113.557
Base-Backbone interact. energy: -1.075
local terms energy: -125.739504
where:
bonds (distance) C4'-P energy: -25.086
bonds (distance) P-C4' energy: -24.202
flat angles C4'-P-C4' energy: -29.156
flat angles P-C4'-P energy: -18.911
tors. eta vs tors. theta energy: -28.384
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: 3, replica: 4
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -412.745192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.745192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.711031 (E_RNA)
where:
Base-Base interactions energy: -288.436
where: short stacking energy: -116.769
Base-Backbone interact. energy: -0.585
local terms energy: -127.690289
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -27.719
flat angles C4'-P-C4' energy: -25.245
flat angles P-C4'-P energy: -18.573
tors. eta vs tors. theta energy: -30.973
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -382.893966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.893966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.545239 (E_RNA)
where:
Base-Base interactions energy: -261.609
where: short stacking energy: -104.811
Base-Backbone interact. energy: -1.418
local terms energy: -124.517894
where:
bonds (distance) C4'-P energy: -29.837
bonds (distance) P-C4' energy: -25.350
flat angles C4'-P-C4' energy: -20.540
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -26.699
Dist. restrs. and SS energy: 4.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -330.232103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.232103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.479134 (E_RNA)
where:
Base-Base interactions energy: -226.014
where: short stacking energy: -101.741
Base-Backbone interact. energy: 1.220
local terms energy: -106.685837
where:
bonds (distance) C4'-P energy: -24.452
bonds (distance) P-C4' energy: -23.087
flat angles C4'-P-C4' energy: -21.370
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -17.152
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: 6, replica: 5
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -316.051285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.051285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.954115 (E_RNA)
where:
Base-Base interactions energy: -215.679
where: short stacking energy: -102.794
Base-Backbone interact. energy: -1.141
local terms energy: -101.816778
where:
bonds (distance) C4'-P energy: -18.964
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -26.443
flat angles P-C4'-P energy: -8.843
tors. eta vs tors. theta energy: -22.218
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -288.601441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.601441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.059531 (E_RNA)
where:
Base-Base interactions energy: -196.147
where: short stacking energy: -82.089
Base-Backbone interact. energy: -1.266
local terms energy: -91.646510
where:
bonds (distance) C4'-P energy: -23.992
bonds (distance) P-C4' energy: -22.108
flat angles C4'-P-C4' energy: -20.933
flat angles P-C4'-P energy: -13.878
tors. eta vs tors. theta energy: -10.736
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -277.522830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.522830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.048814 (E_RNA)
where:
Base-Base interactions energy: -169.955
where: short stacking energy: -78.712
Base-Backbone interact. energy: 0.089
local terms energy: -110.183282
where:
bonds (distance) C4'-P energy: -24.322
bonds (distance) P-C4' energy: -25.130
flat angles C4'-P-C4' energy: -20.028
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -17.947
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: 1, replica: 3
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -450.634316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.634316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.432000 (E_RNA)
where:
Base-Base interactions energy: -316.575
where: short stacking energy: -127.118
Base-Backbone interact. energy: -1.393
local terms energy: -135.464324
where:
bonds (distance) C4'-P energy: -28.319
bonds (distance) P-C4' energy: -24.618
flat angles C4'-P-C4' energy: -26.637
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -32.605
Dist. restrs. and SS energy: 2.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -413.782278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.782278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.078002 (E_RNA)
where:
Base-Base interactions energy: -274.024
where: short stacking energy: -115.289
Base-Backbone interact. energy: -0.700
local terms energy: -140.353937
where:
bonds (distance) C4'-P energy: -26.259
bonds (distance) P-C4' energy: -31.466
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -19.962
tors. eta vs tors. theta energy: -31.335
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -392.287428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.287428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.134683 (E_RNA)
where:
Base-Base interactions energy: -268.662
where: short stacking energy: -110.338
Base-Backbone interact. energy: 1.722
local terms energy: -128.194171
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -28.132
flat angles C4'-P-C4' energy: -27.261
flat angles P-C4'-P energy: -17.522
tors. eta vs tors. theta energy: -30.287
Dist. restrs. and SS energy: 2.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -393.516714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.516714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.270561 (E_RNA)
where:
Base-Base interactions energy: -272.422
where: short stacking energy: -110.934
Base-Backbone interact. energy: -0.160
local terms energy: -122.688627
where:
bonds (distance) C4'-P energy: -27.570
bonds (distance) P-C4' energy: -21.126
flat angles C4'-P-C4' energy: -24.774
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -26.028
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -336.705397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.705397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.608164 (E_RNA)
where:
Base-Base interactions energy: -250.183
where: short stacking energy: -114.876
Base-Backbone interact. energy: 0.868
local terms energy: -89.293382
where:
bonds (distance) C4'-P energy: -17.679
bonds (distance) P-C4' energy: -20.193
flat angles C4'-P-C4' energy: -22.443
flat angles P-C4'-P energy: -14.889
tors. eta vs tors. theta energy: -14.090
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: 6, replica: 5
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -286.405207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.405207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.385990 (E_RNA)
where:
Base-Base interactions energy: -190.464
where: short stacking energy: -84.402
Base-Backbone interact. energy: -1.413
local terms energy: -96.509772
where:
bonds (distance) C4'-P energy: -14.705
bonds (distance) P-C4' energy: -27.901
flat angles C4'-P-C4' energy: -21.003
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -14.115
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -300.158859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.158859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.839953 (E_RNA)
where:
Base-Base interactions energy: -207.929
where: short stacking energy: -93.995
Base-Backbone interact. energy: 1.319
local terms energy: -98.229573
where:
bonds (distance) C4'-P energy: -26.600
bonds (distance) P-C4' energy: -22.391
flat angles C4'-P-C4' energy: -25.741
flat angles P-C4'-P energy: -10.095
tors. eta vs tors. theta energy: -13.402
Dist. restrs. and SS energy: 4.681 (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: 8
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -277.319845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.319845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.581930 (E_RNA)
where:
Base-Base interactions energy: -191.216
where: short stacking energy: -77.949
Base-Backbone interact. energy: -0.448
local terms energy: -89.917931
where:
bonds (distance) C4'-P energy: -22.146
bonds (distance) P-C4' energy: -25.452
flat angles C4'-P-C4' energy: -13.139
flat angles P-C4'-P energy: -16.597
tors. eta vs tors. theta energy: -12.584
Dist. restrs. and SS energy: 4.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -446.651566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.651566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.471164 (E_RNA)
where:
Base-Base interactions energy: -316.583
where: short stacking energy: -123.758
Base-Backbone interact. energy: -1.849
local terms energy: -131.039780
where:
bonds (distance) C4'-P energy: -20.125
bonds (distance) P-C4' energy: -30.865
flat angles C4'-P-C4' energy: -27.261
flat angles P-C4'-P energy: -21.345
tors. eta vs tors. theta energy: -31.444
Dist. restrs. and SS energy: 2.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -412.823825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.823825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.957268 (E_RNA)
where:
Base-Base interactions energy: -278.737
where: short stacking energy: -114.473
Base-Backbone interact. energy: -1.155
local terms energy: -136.064734
where:
bonds (distance) C4'-P energy: -21.980
bonds (distance) P-C4' energy: -27.338
flat angles C4'-P-C4' energy: -32.915
flat angles P-C4'-P energy: -20.007
tors. eta vs tors. theta energy: -33.825
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: 3, replica: 2
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -423.145841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.145841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.070365 (E_RNA)
where:
Base-Base interactions energy: -288.965
where: short stacking energy: -119.462
Base-Backbone interact. energy: -0.100
local terms energy: -135.005636
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -26.164
flat angles C4'-P-C4' energy: -30.368
flat angles P-C4'-P energy: -17.475
tors. eta vs tors. theta energy: -33.538
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -397.140879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.140879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.359103 (E_RNA)
where:
Base-Base interactions energy: -279.268
where: short stacking energy: -115.242
Base-Backbone interact. energy: 4.254
local terms energy: -123.345273
where:
bonds (distance) C4'-P energy: -19.303
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -27.870
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -27.022
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -322.482917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.482917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.809049 (E_RNA)
where:
Base-Base interactions energy: -222.531
where: short stacking energy: -93.344
Base-Backbone interact. energy: -0.791
local terms energy: -99.487325
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -24.724
flat angles P-C4'-P energy: -2.667
tors. eta vs tors. theta energy: -17.193
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -327.771310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.771310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.502413 (E_RNA)
where:
Base-Base interactions energy: -219.976
where: short stacking energy: -95.860
Base-Backbone interact. energy: -0.012
local terms energy: -108.514403
where:
bonds (distance) C4'-P energy: -16.967
bonds (distance) P-C4' energy: -22.056
flat angles C4'-P-C4' energy: -21.255
flat angles P-C4'-P energy: -25.149
tors. eta vs tors. theta energy: -23.088
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -298.434919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.434919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.648270 (E_RNA)
where:
Base-Base interactions energy: -196.709
where: short stacking energy: -92.098
Base-Backbone interact. energy: -0.130
local terms energy: -103.228195
where:
bonds (distance) C4'-P energy: -27.955
bonds (distance) P-C4' energy: -19.103
flat angles C4'-P-C4' energy: -20.093
flat angles P-C4'-P energy: -19.106
tors. eta vs tors. theta energy: -16.972
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -299.529165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.529165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.776521 (E_RNA)
where:
Base-Base interactions energy: -217.116
where: short stacking energy: -84.022
Base-Backbone interact. energy: 0.638
local terms energy: -85.298513
where:
bonds (distance) C4'-P energy: -22.101
bonds (distance) P-C4' energy: -21.774
flat angles C4'-P-C4' energy: -20.536
flat angles P-C4'-P energy: -8.686
tors. eta vs tors. theta energy: -12.201
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -423.512853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.512853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.771301 (E_RNA)
where:
Base-Base interactions energy: -282.891
where: short stacking energy: -115.896
Base-Backbone interact. energy: -0.383
local terms energy: -142.497812
where:
bonds (distance) C4'-P energy: -23.603
bonds (distance) P-C4' energy: -32.318
flat angles C4'-P-C4' energy: -33.253
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -31.540
Dist. restrs. and SS energy: 2.258 (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: 404
Temperature: 0.964286
Total energy: -416.486396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.486396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.665848 (E_RNA)
where:
Base-Base interactions energy: -292.798
where: short stacking energy: -113.281
Base-Backbone interact. energy: -0.334
local terms energy: -126.533890
where:
bonds (distance) C4'-P energy: -19.852
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -33.147
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -26.801
Dist. restrs. and SS energy: 3.179 (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: 404
Temperature: 1.028571
Total energy: -415.448951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.448951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.343125 (E_RNA)
where:
Base-Base interactions energy: -287.465
where: short stacking energy: -119.437
Base-Backbone interact. energy: 2.741
local terms energy: -131.619073
where:
bonds (distance) C4'-P energy: -23.856
bonds (distance) P-C4' energy: -28.197
flat angles C4'-P-C4' energy: -29.209
flat angles P-C4'-P energy: -17.224
tors. eta vs tors. theta energy: -33.133
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -389.732028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.732028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.830113 (E_RNA)
where:
Base-Base interactions energy: -279.167
where: short stacking energy: -110.628
Base-Backbone interact. energy: -0.325
local terms energy: -112.337785
where:
bonds (distance) C4'-P energy: -18.302
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -25.742
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -29.586
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: 5, replica: 6
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -329.295724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.295724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.446444 (E_RNA)
where:
Base-Base interactions energy: -228.170
where: short stacking energy: -101.054
Base-Backbone interact. energy: 0.945
local terms energy: -103.882008
where:
bonds (distance) C4'-P energy: -21.430
bonds (distance) P-C4' energy: -21.361
flat angles C4'-P-C4' energy: -25.815
flat angles P-C4'-P energy: -12.028
tors. eta vs tors. theta energy: -23.249
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -315.020031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.020031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.789659 (E_RNA)
where:
Base-Base interactions energy: -214.502
where: short stacking energy: -104.262
Base-Backbone interact. energy: -0.326
local terms energy: -101.961934
where:
bonds (distance) C4'-P energy: -26.653
bonds (distance) P-C4' energy: -23.357
flat angles C4'-P-C4' energy: -28.504
flat angles P-C4'-P energy: -9.061
tors. eta vs tors. theta energy: -14.387
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: 7, replica: 8
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -277.811010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.811010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.476652 (E_RNA)
where:
Base-Base interactions energy: -177.413
where: short stacking energy: -79.484
Base-Backbone interact. energy: -0.357
local terms energy: -101.707510
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -25.140
flat angles C4'-P-C4' energy: -21.957
flat angles P-C4'-P energy: -14.821
tors. eta vs tors. theta energy: -13.194
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -265.517858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.517858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.566160 (E_RNA)
where:
Base-Base interactions energy: -179.304
where: short stacking energy: -71.027
Base-Backbone interact. energy: -0.087
local terms energy: -90.175231
where:
bonds (distance) C4'-P energy: -24.766
bonds (distance) P-C4' energy: -25.576
flat angles C4'-P-C4' energy: -23.010
flat angles P-C4'-P energy: -9.255
tors. eta vs tors. theta energy: -7.568
Dist. restrs. and SS energy: 4.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -435.656330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.656330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.774204 (E_RNA)
where:
Base-Base interactions energy: -295.144
where: short stacking energy: -121.646
Base-Backbone interact. energy: -0.797
local terms energy: -142.833327
where:
bonds (distance) C4'-P energy: -27.022
bonds (distance) P-C4' energy: -25.011
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -24.894
tors. eta vs tors. theta energy: -34.803
Dist. restrs. and SS energy: 3.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -430.677505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.677505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.314445 (E_RNA)
where:
Base-Base interactions energy: -314.262
where: short stacking energy: -125.776
Base-Backbone interact. energy: -0.192
local terms energy: -119.028550
where:
bonds (distance) C4'-P energy: -26.454
bonds (distance) P-C4' energy: -22.219
flat angles C4'-P-C4' energy: -28.679
flat angles P-C4'-P energy: -13.041
tors. eta vs tors. theta energy: -28.635
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -389.621958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.621958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.846913 (E_RNA)
where:
Base-Base interactions energy: -265.208
where: short stacking energy: -109.981
Base-Backbone interact. energy: -0.737
local terms energy: -125.901470
where:
bonds (distance) C4'-P energy: -23.727
bonds (distance) P-C4' energy: -27.890
flat angles C4'-P-C4' energy: -27.218
flat angles P-C4'-P energy: -20.908
tors. eta vs tors. theta energy: -26.158
Dist. restrs. and SS energy: 2.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -403.920486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.920486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.350611 (E_RNA)
where:
Base-Base interactions energy: -279.851
where: short stacking energy: -104.549
Base-Backbone interact. energy: -0.449
local terms energy: -125.050422
where:
bonds (distance) C4'-P energy: -21.276
bonds (distance) P-C4' energy: -26.089
flat angles C4'-P-C4' energy: -30.706
flat angles P-C4'-P energy: -19.563
tors. eta vs tors. theta energy: -27.416
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -322.491766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.491766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.746893 (E_RNA)
where:
Base-Base interactions energy: -216.300
where: short stacking energy: -79.624
Base-Backbone interact. energy: -0.669
local terms energy: -107.777863
where:
bonds (distance) C4'-P energy: -23.889
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -20.314
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -11.152
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -326.063861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.063861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.224285 (E_RNA)
where:
Base-Base interactions energy: -233.741
where: short stacking energy: -98.103
Base-Backbone interact. energy: -0.864
local terms energy: -94.408235
where:
bonds (distance) C4'-P energy: -17.190
bonds (distance) P-C4' energy: -22.211
flat angles C4'-P-C4' energy: -22.505
flat angles P-C4'-P energy: -11.223
tors. eta vs tors. theta energy: -21.279
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.788 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -290.848018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.848018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.598423 (E_RNA)
where:
Base-Base interactions energy: -193.887
where: short stacking energy: -89.180
Base-Backbone interact. energy: -0.890
local terms energy: -97.821444
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -13.779
flat angles P-C4'-P energy: -14.222
tors. eta vs tors. theta energy: -12.641
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: 5
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -259.383715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.383715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.777006 (E_RNA)
where:
Base-Base interactions energy: -167.703
where: short stacking energy: -67.668
Base-Backbone interact. energy: 0.348
local terms energy: -97.421847
where:
bonds (distance) C4'-P energy: -25.632
bonds (distance) P-C4' energy: -29.516
flat angles C4'-P-C4' energy: -18.701
flat angles P-C4'-P energy: -12.507
tors. eta vs tors. theta energy: -11.066
Dist. restrs. and SS energy: 5.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -428.513242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.513242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.957294 (E_RNA)
where:
Base-Base interactions energy: -286.232
where: short stacking energy: -116.193
Base-Backbone interact. energy: -0.739
local terms energy: -145.986405
where:
bonds (distance) C4'-P energy: -31.239
bonds (distance) P-C4' energy: -31.035
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -19.417
tors. eta vs tors. theta energy: -34.524
Dist. restrs. and SS energy: 4.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -431.135433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.135433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.329218 (E_RNA)
where:
Base-Base interactions energy: -306.425
where: short stacking energy: -124.920
Base-Backbone interact. energy: -0.265
local terms energy: -128.087415
where:
bonds (distance) C4'-P energy: -23.897
bonds (distance) P-C4' energy: -31.322
flat angles C4'-P-C4' energy: -28.933
flat angles P-C4'-P energy: -16.604
tors. eta vs tors. theta energy: -27.331
Dist. restrs. and SS energy: 3.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -401.642786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.642786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.173611 (E_RNA)
where:
Base-Base interactions energy: -287.307
where: short stacking energy: -113.387
Base-Backbone interact. energy: -1.138
local terms energy: -114.728483
where:
bonds (distance) C4'-P energy: -14.608
bonds (distance) P-C4' energy: -25.077
flat angles C4'-P-C4' energy: -29.629
flat angles P-C4'-P energy: -19.667
tors. eta vs tors. theta energy: -25.747
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: 4, replica: 2
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -371.069620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.069620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.709421 (E_RNA)
where:
Base-Base interactions energy: -255.989
where: short stacking energy: -107.591
Base-Backbone interact. energy: -3.311
local terms energy: -112.410194
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -20.391
flat angles C4'-P-C4' energy: -28.106
flat angles P-C4'-P energy: -15.593
tors. eta vs tors. theta energy: -24.528
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: 5, replica: 7
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -365.888785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.888785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.758107 (E_RNA)
where:
Base-Base interactions energy: -247.230
where: short stacking energy: -109.975
Base-Backbone interact. energy: -0.920
local terms energy: -118.608130
where:
bonds (distance) C4'-P energy: -24.382
bonds (distance) P-C4' energy: -20.052
flat angles C4'-P-C4' energy: -31.465
flat angles P-C4'-P energy: -14.083
tors. eta vs tors. theta energy: -28.627
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: 6, replica: 6
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -319.422904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.422904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.787258 (E_RNA)
where:
Base-Base interactions energy: -210.832
where: short stacking energy: -83.212
Base-Backbone interact. energy: -1.306
local terms energy: -108.648903
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -32.938
flat angles C4'-P-C4' energy: -19.926
flat angles P-C4'-P energy: -17.056
tors. eta vs tors. theta energy: -12.048
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: 7, replica: 8
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -304.528030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.528030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.398408 (E_RNA)
where:
Base-Base interactions energy: -192.944
where: short stacking energy: -84.036
Base-Backbone interact. energy: -0.569
local terms energy: -111.885506
where:
bonds (distance) C4'-P energy: -29.002
bonds (distance) P-C4' energy: -26.075
flat angles C4'-P-C4' energy: -25.116
flat angles P-C4'-P energy: -18.239
tors. eta vs tors. theta energy: -13.455
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -265.249528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.249528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.589100 (E_RNA)
where:
Base-Base interactions energy: -176.872
where: short stacking energy: -73.305
Base-Backbone interact. energy: -1.013
local terms energy: -90.704515
where:
bonds (distance) C4'-P energy: -23.627
bonds (distance) P-C4' energy: -25.265
flat angles C4'-P-C4' energy: -17.120
flat angles P-C4'-P energy: -9.361
tors. eta vs tors. theta energy: -15.331
Dist. restrs. and SS energy: 3.340 (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: 1
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -434.215543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.215543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.125155 (E_RNA)
where:
Base-Base interactions energy: -298.699
where: short stacking energy: -127.753
Base-Backbone interact. energy: -1.787
local terms energy: -139.639072
where:
bonds (distance) C4'-P energy: -27.403
bonds (distance) P-C4' energy: -27.828
flat angles C4'-P-C4' energy: -26.581
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -35.214
Dist. restrs. and SS energy: 5.910 (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: 3
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -432.683339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.683339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.671164 (E_RNA)
where:
Base-Base interactions energy: -306.017
where: short stacking energy: -120.148
Base-Backbone interact. energy: -0.226
local terms energy: -129.427606
where:
bonds (distance) C4'-P energy: -28.829
bonds (distance) P-C4' energy: -29.690
flat angles C4'-P-C4' energy: -26.798
flat angles P-C4'-P energy: -17.023
tors. eta vs tors. theta energy: -27.087
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: 4
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -433.232945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.232945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.378526 (E_RNA)
where:
Base-Base interactions energy: -300.889
where: short stacking energy: -120.380
Base-Backbone interact. energy: 1.345
local terms energy: -134.834668
where:
bonds (distance) C4'-P energy: -23.226
bonds (distance) P-C4' energy: -27.347
flat angles C4'-P-C4' energy: -33.726
flat angles P-C4'-P energy: -16.084
tors. eta vs tors. theta energy: -34.451
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -352.821546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.821546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.095223 (E_RNA)
where:
Base-Base interactions energy: -235.923
where: short stacking energy: -102.642
Base-Backbone interact. energy: 2.202
local terms energy: -120.375038
where:
bonds (distance) C4'-P energy: -21.296
bonds (distance) P-C4' energy: -24.802
flat angles C4'-P-C4' energy: -31.230
flat angles P-C4'-P energy: -17.257
tors. eta vs tors. theta energy: -25.790
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -341.912941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.912941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.722462 (E_RNA)
where:
Base-Base interactions energy: -225.293
where: short stacking energy: -99.292
Base-Backbone interact. energy: -0.394
local terms energy: -117.036123
where:
bonds (distance) C4'-P energy: -22.882
bonds (distance) P-C4' energy: -29.419
flat angles C4'-P-C4' energy: -30.276
flat angles P-C4'-P energy: -13.443
tors. eta vs tors. theta energy: -21.017
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -305.498785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.498785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.733685 (E_RNA)
where:
Base-Base interactions energy: -214.672
where: short stacking energy: -85.664
Base-Backbone interact. energy: 0.743
local terms energy: -92.804790
where:
bonds (distance) C4'-P energy: -23.236
bonds (distance) P-C4' energy: -24.575
flat angles C4'-P-C4' energy: -21.887
flat angles P-C4'-P energy: -11.488
tors. eta vs tors. theta energy: -11.619
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -296.609579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.609579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.255360 (E_RNA)
where:
Base-Base interactions energy: -201.054
where: short stacking energy: -86.292
Base-Backbone interact. energy: 0.506
local terms energy: -99.096471
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -18.531
flat angles P-C4'-P energy: -11.742
tors. eta vs tors. theta energy: -15.290
Dist. restrs. and SS energy: 2.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -266.115164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.115164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.944720 (E_RNA)
where:
Base-Base interactions energy: -188.929
where: short stacking energy: -83.741
Base-Backbone interact. energy: 0.872
local terms energy: -88.392990
where:
bonds (distance) C4'-P energy: -21.883
bonds (distance) P-C4' energy: -29.224
flat angles C4'-P-C4' energy: -19.338
flat angles P-C4'-P energy: -9.056
tors. eta vs tors. theta energy: -8.891
Dist. restrs. and SS energy: 7.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -438.518608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.518608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.372202 (E_RNA)
where:
Base-Base interactions energy: -312.114
where: short stacking energy: -122.282
Base-Backbone interact. energy: 1.453
local terms energy: -131.434400
where:
bonds (distance) C4'-P energy: -25.669
bonds (distance) P-C4' energy: -30.986
flat angles C4'-P-C4' energy: -28.985
flat angles P-C4'-P energy: -20.616
tors. eta vs tors. theta energy: -25.178
Dist. restrs. and SS energy: 2.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -434.034986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.034986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.001828 (E_RNA)
where:
Base-Base interactions energy: -291.431
where: short stacking energy: -124.754
Base-Backbone interact. energy: -0.580
local terms energy: -142.990867
where:
bonds (distance) C4'-P energy: -25.966
bonds (distance) P-C4' energy: -28.442
flat angles C4'-P-C4' energy: -31.034
flat angles P-C4'-P energy: -22.427
tors. eta vs tors. theta energy: -35.122
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -429.317033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.317033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.248849 (E_RNA)
where:
Base-Base interactions energy: -301.550
where: short stacking energy: -130.645
Base-Backbone interact. energy: -0.407
local terms energy: -128.291972
where:
bonds (distance) C4'-P energy: -23.554
bonds (distance) P-C4' energy: -23.452
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -17.661
tors. eta vs tors. theta energy: -34.551
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -356.021884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.021884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.893396 (E_RNA)
where:
Base-Base interactions energy: -247.814
where: short stacking energy: -101.011
Base-Backbone interact. energy: -1.697
local terms energy: -108.076886
where:
bonds (distance) C4'-P energy: -21.521
bonds (distance) P-C4' energy: -22.421
flat angles C4'-P-C4' energy: -24.560
flat angles P-C4'-P energy: -15.986
tors. eta vs tors. theta energy: -23.588
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -318.916373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.916373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.791185 (E_RNA)
where:
Base-Base interactions energy: -212.547
where: short stacking energy: -91.996
Base-Backbone interact. energy: -0.843
local terms energy: -106.401170
where:
bonds (distance) C4'-P energy: -20.122
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -24.424
flat angles P-C4'-P energy: -15.369
tors. eta vs tors. theta energy: -21.155
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -328.215385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.215385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.855054 (E_RNA)
where:
Base-Base interactions energy: -226.652
where: short stacking energy: -94.924
Base-Backbone interact. energy: 1.702
local terms energy: -104.039407
where:
bonds (distance) C4'-P energy: -16.784
bonds (distance) P-C4' energy: -25.257
flat angles C4'-P-C4' energy: -22.226
flat angles P-C4'-P energy: -18.169
tors. eta vs tors. theta energy: -21.604
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -282.505066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.505066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.867522 (E_RNA)
where:
Base-Base interactions energy: -184.526
where: short stacking energy: -83.270
Base-Backbone interact. energy: 0.972
local terms energy: -100.313256
where:
bonds (distance) C4'-P energy: -22.097
bonds (distance) P-C4' energy: -26.828
flat angles C4'-P-C4' energy: -28.167
flat angles P-C4'-P energy: -10.699
tors. eta vs tors. theta energy: -12.522
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -267.391526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.391526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.854172 (E_RNA)
where:
Base-Base interactions energy: -176.360
where: short stacking energy: -65.050
Base-Backbone interact. energy: 2.153
local terms energy: -95.646824
where:
bonds (distance) C4'-P energy: -27.189
bonds (distance) P-C4' energy: -20.018
flat angles C4'-P-C4' energy: -20.774
flat angles P-C4'-P energy: -13.471
tors. eta vs tors. theta energy: -14.195
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: 1, replica: 3
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -443.273375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.273375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.716267 (E_RNA)
where:
Base-Base interactions energy: -313.198
where: short stacking energy: -127.668
Base-Backbone interact. energy: -0.352
local terms energy: -132.165752
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -30.010
flat angles C4'-P-C4' energy: -23.957
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -26.534
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: 2, replica: 1
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -449.092292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.092292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.522035 (E_RNA)
where:
Base-Base interactions energy: -317.574
where: short stacking energy: -137.250
Base-Backbone interact. energy: -2.132
local terms energy: -130.815983
where:
bonds (distance) C4'-P energy: -23.476
bonds (distance) P-C4' energy: -25.935
flat angles C4'-P-C4' energy: -27.496
flat angles P-C4'-P energy: -17.520
tors. eta vs tors. theta energy: -36.389
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -412.067586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.067586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.090934 (E_RNA)
where:
Base-Base interactions energy: -299.156
where: short stacking energy: -126.611
Base-Backbone interact. energy: -1.089
local terms energy: -112.846040
where:
bonds (distance) C4'-P energy: -23.030
bonds (distance) P-C4' energy: -24.135
flat angles C4'-P-C4' energy: -24.425
flat angles P-C4'-P energy: -12.848
tors. eta vs tors. theta energy: -28.407
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: 4, replica: 2
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -353.416296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.416296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.264207 (E_RNA)
where:
Base-Base interactions energy: -234.610
where: short stacking energy: -93.543
Base-Backbone interact. energy: -0.422
local terms energy: -126.703076
where:
bonds (distance) C4'-P energy: -30.628
bonds (distance) P-C4' energy: -25.582
flat angles C4'-P-C4' energy: -24.821
flat angles P-C4'-P energy: -18.215
tors. eta vs tors. theta energy: -27.457
Dist. restrs. and SS energy: 5.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -312.394120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.394120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.390142 (E_RNA)
where:
Base-Base interactions energy: -216.695
where: short stacking energy: -90.504
Base-Backbone interact. energy: -1.047
local terms energy: -95.647341
where:
bonds (distance) C4'-P energy: -11.606
bonds (distance) P-C4' energy: -28.634
flat angles C4'-P-C4' energy: -24.147
flat angles P-C4'-P energy: -13.786
tors. eta vs tors. theta energy: -17.475
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -308.885028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.885028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.134142 (E_RNA)
where:
Base-Base interactions energy: -210.483
where: short stacking energy: -96.056
Base-Backbone interact. energy: 0.627
local terms energy: -102.277628
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -26.899
flat angles P-C4'-P energy: -10.730
tors. eta vs tors. theta energy: -22.298
Dist. restrs. and SS energy: 3.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -303.562497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.562497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.806528 (E_RNA)
where:
Base-Base interactions energy: -197.047
where: short stacking energy: -88.329
Base-Backbone interact. energy: 1.507
local terms energy: -111.265988
where:
bonds (distance) C4'-P energy: -25.263
bonds (distance) P-C4' energy: -25.458
flat angles C4'-P-C4' energy: -25.175
flat angles P-C4'-P energy: -17.695
tors. eta vs tors. theta energy: -17.675
Dist. restrs. and SS energy: 3.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -261.220814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.220814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.356449 (E_RNA)
where:
Base-Base interactions energy: -173.743
where: short stacking energy: -63.759
Base-Backbone interact. energy: 0.172
local terms energy: -90.785576
where:
bonds (distance) C4'-P energy: -22.317
bonds (distance) P-C4' energy: -20.221
flat angles C4'-P-C4' energy: -25.714
flat angles P-C4'-P energy: -13.235
tors. eta vs tors. theta energy: -9.299
Dist. restrs. and SS energy: 3.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -442.127217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.127217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.550765 (E_RNA)
where:
Base-Base interactions energy: -310.949
where: short stacking energy: -126.322
Base-Backbone interact. energy: -0.309
local terms energy: -133.292704
where:
bonds (distance) C4'-P energy: -28.517
bonds (distance) P-C4' energy: -32.573
flat angles C4'-P-C4' energy: -27.661
flat angles P-C4'-P energy: -15.830
tors. eta vs tors. theta energy: -28.712
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: 2, replica: 1
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -446.862154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.862154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.024783 (E_RNA)
where:
Base-Base interactions energy: -297.825
where: short stacking energy: -126.344
Base-Backbone interact. energy: -0.672
local terms energy: -149.527361
where:
bonds (distance) C4'-P energy: -28.518
bonds (distance) P-C4' energy: -32.068
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -38.395
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -415.657923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.657923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.994365 (E_RNA)
where:
Base-Base interactions energy: -302.973
where: short stacking energy: -128.181
Base-Backbone interact. energy: -0.526
local terms energy: -113.494867
where:
bonds (distance) C4'-P energy: -18.161
bonds (distance) P-C4' energy: -23.914
flat angles C4'-P-C4' energy: -30.408
flat angles P-C4'-P energy: -12.490
tors. eta vs tors. theta energy: -28.522
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -341.213712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.213712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.209049 (E_RNA)
where:
Base-Base interactions energy: -231.536
where: short stacking energy: -96.879
Base-Backbone interact. energy: -0.297
local terms energy: -112.369817
where:
bonds (distance) C4'-P energy: -11.126
bonds (distance) P-C4' energy: -33.501
flat angles C4'-P-C4' energy: -27.417
flat angles P-C4'-P energy: -17.410
tors. eta vs tors. theta energy: -22.915
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -330.945062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.945062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.143352 (E_RNA)
where:
Base-Base interactions energy: -216.837
where: short stacking energy: -98.184
Base-Backbone interact. energy: -0.062
local terms energy: -114.244406
where:
bonds (distance) C4'-P energy: -24.063
bonds (distance) P-C4' energy: -26.518
flat angles C4'-P-C4' energy: -22.518
flat angles P-C4'-P energy: -18.695
tors. eta vs tors. theta energy: -22.450
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -294.183357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.183357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.317621 (E_RNA)
where:
Base-Base interactions energy: -186.985
where: short stacking energy: -70.030
Base-Backbone interact. energy: -2.089
local terms energy: -108.243616
where:
bonds (distance) C4'-P energy: -26.717
bonds (distance) P-C4' energy: -23.351
flat angles C4'-P-C4' energy: -26.975
flat angles P-C4'-P energy: -15.385
tors. eta vs tors. theta energy: -15.815
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: 7, replica: 6
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -281.168139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.168139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.546198 (E_RNA)
where:
Base-Base interactions energy: -196.957
where: short stacking energy: -89.695
Base-Backbone interact. energy: 0.231
local terms energy: -87.819767
where:
bonds (distance) C4'-P energy: -19.089
bonds (distance) P-C4' energy: -19.277
flat angles C4'-P-C4' energy: -20.193
flat angles P-C4'-P energy: -10.373
tors. eta vs tors. theta energy: -18.889
Dist. restrs. and SS energy: 3.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -256.254477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.254477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.206626 (E_RNA)
where:
Base-Base interactions energy: -176.939
where: short stacking energy: -67.966
Base-Backbone interact. energy: 0.504
local terms energy: -84.771340
where:
bonds (distance) C4'-P energy: -16.823
bonds (distance) P-C4' energy: -22.135
flat angles C4'-P-C4' energy: -23.478
flat angles P-C4'-P energy: -11.109
tors. eta vs tors. theta energy: -11.227
Dist. restrs. and SS energy: 4.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -431.847568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.847568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.600723 (E_RNA)
where:
Base-Base interactions energy: -310.430
where: short stacking energy: -122.716
Base-Backbone interact. energy: -1.427
local terms energy: -122.744402
where:
bonds (distance) C4'-P energy: -28.563
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -22.265
flat angles P-C4'-P energy: -18.670
tors. eta vs tors. theta energy: -24.883
Dist. restrs. and SS energy: 2.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -435.373194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.373194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.267620 (E_RNA)
where:
Base-Base interactions energy: -290.821
where: short stacking energy: -115.158
Base-Backbone interact. energy: 0.205
local terms energy: -145.652200
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -28.301
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -35.935
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -420.693700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.693700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.311037 (E_RNA)
where:
Base-Base interactions energy: -298.297
where: short stacking energy: -118.299
Base-Backbone interact. energy: -0.476
local terms energy: -124.537823
where:
bonds (distance) C4'-P energy: -18.190
bonds (distance) P-C4' energy: -29.174
flat angles C4'-P-C4' energy: -27.400
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -30.654
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: 4, replica: 7
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -313.285978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.285978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.950826 (E_RNA)
where:
Base-Base interactions energy: -204.641
where: short stacking energy: -97.301
Base-Backbone interact. energy: -0.431
local terms energy: -111.879274
where:
bonds (distance) C4'-P energy: -25.271
bonds (distance) P-C4' energy: -27.589
flat angles C4'-P-C4' energy: -24.888
flat angles P-C4'-P energy: -12.423
tors. eta vs tors. theta energy: -21.709
Dist. restrs. and SS energy: 3.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -360.216793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.216793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.963240 (E_RNA)
where:
Base-Base interactions energy: -247.853
where: short stacking energy: -101.293
Base-Backbone interact. energy: -0.434
local terms energy: -115.040653
where:
bonds (distance) C4'-P energy: -28.993
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -21.550
flat angles P-C4'-P energy: -18.081
tors. eta vs tors. theta energy: -26.750
Dist. restrs. and SS energy: 2.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -303.200722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.200722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.487219 (E_RNA)
where:
Base-Base interactions energy: -202.533
where: short stacking energy: -88.948
Base-Backbone interact. energy: -0.264
local terms energy: -101.689798
where:
bonds (distance) C4'-P energy: -19.501
bonds (distance) P-C4' energy: -24.919
flat angles C4'-P-C4' energy: -20.370
flat angles P-C4'-P energy: -16.912
tors. eta vs tors. theta energy: -19.988
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: 7, replica: 8
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -284.888530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.888530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.360391 (E_RNA)
where:
Base-Base interactions energy: -173.562
where: short stacking energy: -78.291
Base-Backbone interact. energy: -0.440
local terms energy: -115.358092
where:
bonds (distance) C4'-P energy: -25.781
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -26.791
flat angles P-C4'-P energy: -18.537
tors. eta vs tors. theta energy: -15.928
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: 8, replica: 5
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -272.678337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.678337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.055042 (E_RNA)
where:
Base-Base interactions energy: -195.821
where: short stacking energy: -75.494
Base-Backbone interact. energy: 1.159
local terms energy: -79.393518
where:
bonds (distance) C4'-P energy: -20.168
bonds (distance) P-C4' energy: -11.027
flat angles C4'-P-C4' energy: -28.376
flat angles P-C4'-P energy: -10.915
tors. eta vs tors. theta energy: -8.908
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: 1, replica: 1
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -429.695909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.695909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.157085 (E_RNA)
where:
Base-Base interactions energy: -295.852
where: short stacking energy: -116.371
Base-Backbone interact. energy: -2.724
local terms energy: -132.580764
where:
bonds (distance) C4'-P energy: -25.793
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -24.795
flat angles P-C4'-P energy: -20.355
tors. eta vs tors. theta energy: -33.579
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: 2, replica: 3
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -436.090284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.090284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.134136 (E_RNA)
where:
Base-Base interactions energy: -308.703
where: short stacking energy: -120.986
Base-Backbone interact. energy: -0.699
local terms energy: -129.731631
where:
bonds (distance) C4'-P energy: -26.575
bonds (distance) P-C4' energy: -30.726
flat angles C4'-P-C4' energy: -27.442
flat angles P-C4'-P energy: -16.809
tors. eta vs tors. theta energy: -28.180
Dist. restrs. and SS energy: 3.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -420.933606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.933606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.763389 (E_RNA)
where:
Base-Base interactions energy: -300.639
where: short stacking energy: -130.995
Base-Backbone interact. energy: -0.453
local terms energy: -122.671459
where:
bonds (distance) C4'-P energy: -21.447
bonds (distance) P-C4' energy: -23.209
flat angles C4'-P-C4' energy: -21.767
flat angles P-C4'-P energy: -22.021
tors. eta vs tors. theta energy: -34.227
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: 4, replica: 7
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -337.830114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.830114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.201155 (E_RNA)
where:
Base-Base interactions energy: -221.013
where: short stacking energy: -99.498
Base-Backbone interact. energy: 2.547
local terms energy: -123.735349
where:
bonds (distance) C4'-P energy: -14.893
bonds (distance) P-C4' energy: -31.220
flat angles C4'-P-C4' energy: -29.801
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -26.634
Dist. restrs. and SS energy: 4.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -352.429114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.429114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.734879 (E_RNA)
where:
Base-Base interactions energy: -248.514
where: short stacking energy: -94.271
Base-Backbone interact. energy: -0.068
local terms energy: -107.324909
where:
bonds (distance) C4'-P energy: -15.549
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -22.357
flat angles P-C4'-P energy: -18.348
tors. eta vs tors. theta energy: -23.019
Dist. restrs. and SS energy: 3.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -291.796173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.796173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.010239 (E_RNA)
where:
Base-Base interactions energy: -186.846
where: short stacking energy: -81.595
Base-Backbone interact. energy: -0.898
local terms energy: -106.265933
where:
bonds (distance) C4'-P energy: -25.780
bonds (distance) P-C4' energy: -21.659
flat angles C4'-P-C4' energy: -21.223
flat angles P-C4'-P energy: -18.034
tors. eta vs tors. theta energy: -19.570
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -287.050922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.050922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.245367 (E_RNA)
where:
Base-Base interactions energy: -191.923
where: short stacking energy: -80.302
Base-Backbone interact. energy: -0.223
local terms energy: -97.099459
where:
bonds (distance) C4'-P energy: -26.519
bonds (distance) P-C4' energy: -28.619
flat angles C4'-P-C4' energy: -14.583
flat angles P-C4'-P energy: -10.457
tors. eta vs tors. theta energy: -16.922
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -252.499093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.499093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.921833 (E_RNA)
where:
Base-Base interactions energy: -158.075
where: short stacking energy: -59.284
Base-Backbone interact. energy: -0.027
local terms energy: -95.819610
where:
bonds (distance) C4'-P energy: -25.523
bonds (distance) P-C4' energy: -27.557
flat angles C4'-P-C4' energy: -21.527
flat angles P-C4'-P energy: -8.225
tors. eta vs tors. theta energy: -12.986
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -440.192643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.192643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.220415 (E_RNA)
where:
Base-Base interactions energy: -300.455
where: short stacking energy: -122.617
Base-Backbone interact. energy: -3.345
local terms energy: -137.420789
where:
bonds (distance) C4'-P energy: -23.525
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -29.791
flat angles P-C4'-P energy: -19.445
tors. eta vs tors. theta energy: -35.041
Dist. restrs. and SS energy: 1.028 (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: 4
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -432.073763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.073763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.140198 (E_RNA)
where:
Base-Base interactions energy: -295.475
where: short stacking energy: -126.083
Base-Backbone interact. energy: 0.497
local terms energy: -139.179830
where:
bonds (distance) C4'-P energy: -29.381
bonds (distance) P-C4' energy: -31.551
flat angles C4'-P-C4' energy: -27.957
flat angles P-C4'-P energy: -18.253
tors. eta vs tors. theta energy: -32.037
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -423.486778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.486778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.268145 (E_RNA)
where:
Base-Base interactions energy: -297.173
where: short stacking energy: -121.654
Base-Backbone interact. energy: -0.617
local terms energy: -128.478490
where:
bonds (distance) C4'-P energy: -25.975
bonds (distance) P-C4' energy: -32.144
flat angles C4'-P-C4' energy: -25.369
flat angles P-C4'-P energy: -18.257
tors. eta vs tors. theta energy: -26.733
Dist. restrs. and SS energy: 2.781 (S_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: 413
Temperature: 1.092857
Total energy: -351.577661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.577661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.781014 (E_RNA)
where:
Base-Base interactions energy: -229.195
where: short stacking energy: -89.057
Base-Backbone interact. energy: -0.264
local terms energy: -123.367382
where:
bonds (distance) C4'-P energy: -30.698
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -28.657
flat angles P-C4'-P energy: -15.400
tors. eta vs tors. theta energy: -18.899
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -340.091160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.091160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.806414 (E_RNA)
where:
Base-Base interactions energy: -225.305
where: short stacking energy: -109.836
Base-Backbone interact. energy: -1.273
local terms energy: -114.228081
where:
bonds (distance) C4'-P energy: -21.649
bonds (distance) P-C4' energy: -25.528
flat angles C4'-P-C4' energy: -27.290
flat angles P-C4'-P energy: -14.292
tors. eta vs tors. theta energy: -25.469
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: 413
Temperature: 1.221429
Total energy: -305.240603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.240603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.377397 (E_RNA)
where:
Base-Base interactions energy: -207.356
where: short stacking energy: -93.532
Base-Backbone interact. energy: -0.884
local terms energy: -99.814362
where:
bonds (distance) C4'-P energy: -21.346
bonds (distance) P-C4' energy: -16.218
flat angles C4'-P-C4' energy: -27.457
flat angles P-C4'-P energy: -13.744
tors. eta vs tors. theta energy: -21.050
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -315.050662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.050662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.070399 (E_RNA)
where:
Base-Base interactions energy: -208.674
where: short stacking energy: -98.259
Base-Backbone interact. energy: 0.637
local terms energy: -110.033838
where:
bonds (distance) C4'-P energy: -24.059
bonds (distance) P-C4' energy: -23.810
flat angles C4'-P-C4' energy: -23.765
flat angles P-C4'-P energy: -11.740
tors. eta vs tors. theta energy: -26.660
Dist. restrs. and SS energy: 3.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -289.248848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.248848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.300426 (E_RNA)
where:
Base-Base interactions energy: -196.537
where: short stacking energy: -81.324
Base-Backbone interact. energy: 0.523
local terms energy: -96.285962
where:
bonds (distance) C4'-P energy: -18.850
bonds (distance) P-C4' energy: -23.847
flat angles C4'-P-C4' energy: -22.788
flat angles P-C4'-P energy: -15.461
tors. eta vs tors. theta energy: -15.339
Dist. restrs. and SS energy: 3.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -430.085770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.085770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.485099 (E_RNA)
where:
Base-Base interactions energy: -297.921
where: short stacking energy: -125.548
Base-Backbone interact. energy: -1.617
local terms energy: -132.947429
where:
bonds (distance) C4'-P energy: -22.347
bonds (distance) P-C4' energy: -29.199
flat angles C4'-P-C4' energy: -32.775
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -35.050
Dist. restrs. and SS energy: 2.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -430.256248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.256248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.266423 (E_RNA)
where:
Base-Base interactions energy: -299.085
where: short stacking energy: -122.192
Base-Backbone interact. energy: -1.385
local terms energy: -130.796485
where:
bonds (distance) C4'-P energy: -27.747
bonds (distance) P-C4' energy: -24.144
flat angles C4'-P-C4' energy: -28.654
flat angles P-C4'-P energy: -16.615
tors. eta vs tors. theta energy: -33.636
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -426.863715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.863715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.053336 (E_RNA)
where:
Base-Base interactions energy: -297.550
where: short stacking energy: -115.366
Base-Backbone interact. energy: -0.894
local terms energy: -130.610041
where:
bonds (distance) C4'-P energy: -28.998
bonds (distance) P-C4' energy: -34.459
flat angles C4'-P-C4' energy: -19.307
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -26.002
Dist. restrs. and SS energy: 2.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -384.663425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.663425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.055904 (E_RNA)
where:
Base-Base interactions energy: -263.595
where: short stacking energy: -109.933
Base-Backbone interact. energy: -0.954
local terms energy: -121.585286
where:
bonds (distance) C4'-P energy: -27.925
bonds (distance) P-C4' energy: -23.924
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -12.579
tors. eta vs tors. theta energy: -28.380
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -337.577000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.577000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.011450 (E_RNA)
where:
Base-Base interactions energy: -226.927
where: short stacking energy: -98.678
Base-Backbone interact. energy: -0.061
local terms energy: -111.023681
where:
bonds (distance) C4'-P energy: -20.259
bonds (distance) P-C4' energy: -21.795
flat angles C4'-P-C4' energy: -28.818
flat angles P-C4'-P energy: -16.533
tors. eta vs tors. theta energy: -23.618
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -318.694370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.694370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.569750 (E_RNA)
where:
Base-Base interactions energy: -210.306
where: short stacking energy: -88.100
Base-Backbone interact. energy: -0.436
local terms energy: -110.233690
where:
bonds (distance) C4'-P energy: -26.499
bonds (distance) P-C4' energy: -25.962
flat angles C4'-P-C4' energy: -26.385
flat angles P-C4'-P energy: -7.608
tors. eta vs tors. theta energy: -23.779
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -300.923246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.923246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.056230 (E_RNA)
where:
Base-Base interactions energy: -180.738
where: short stacking energy: -80.582
Base-Backbone interact. energy: -0.120
local terms energy: -121.198075
where:
bonds (distance) C4'-P energy: -30.093
bonds (distance) P-C4' energy: -28.079
flat angles C4'-P-C4' energy: -25.249
flat angles P-C4'-P energy: -14.632
tors. eta vs tors. theta energy: -23.146
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -271.742040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.742040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.433257 (E_RNA)
where:
Base-Base interactions energy: -186.345
where: short stacking energy: -71.714
Base-Backbone interact. energy: 1.709
local terms energy: -89.797553
where:
bonds (distance) C4'-P energy: -15.309
bonds (distance) P-C4' energy: -29.239
flat angles C4'-P-C4' energy: -17.583
flat angles P-C4'-P energy: -16.213
tors. eta vs tors. theta energy: -11.454
Dist. restrs. and SS energy: 2.691 (S_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: 415
Temperature: 0.900000
Total energy: -435.088335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.088335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.966731 (E_RNA)
where:
Base-Base interactions energy: -299.325
where: short stacking energy: -134.945
Base-Backbone interact. energy: -1.316
local terms energy: -136.324782
where:
bonds (distance) C4'-P energy: -29.875
bonds (distance) P-C4' energy: -26.808
flat angles C4'-P-C4' energy: -27.358
flat angles P-C4'-P energy: -16.948
tors. eta vs tors. theta energy: -35.336
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: 1
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -435.054313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.054313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.151734 (E_RNA)
where:
Base-Base interactions energy: -306.032
where: short stacking energy: -121.124
Base-Backbone interact. energy: -1.957
local terms energy: -128.162454
where:
bonds (distance) C4'-P energy: -30.317
bonds (distance) P-C4' energy: -28.813
flat angles C4'-P-C4' energy: -26.653
flat angles P-C4'-P energy: -14.690
tors. eta vs tors. theta energy: -27.689
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: 3, replica: 3
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -417.454451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.454451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.165159 (E_RNA)
where:
Base-Base interactions energy: -291.782
where: short stacking energy: -111.085
Base-Backbone interact. energy: 0.613
local terms energy: -128.996706
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -27.775
flat angles C4'-P-C4' energy: -32.397
flat angles P-C4'-P energy: -20.231
tors. eta vs tors. theta energy: -23.835
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: 4, replica: 2
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -386.885911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.885911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.532610 (E_RNA)
where:
Base-Base interactions energy: -270.358
where: short stacking energy: -106.899
Base-Backbone interact. energy: -0.961
local terms energy: -117.449094
where:
bonds (distance) C4'-P energy: -23.567
bonds (distance) P-C4' energy: -26.968
flat angles C4'-P-C4' energy: -28.112
flat angles P-C4'-P energy: -13.920
tors. eta vs tors. theta energy: -24.882
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -319.710068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.710068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.193360 (E_RNA)
where:
Base-Base interactions energy: -215.442
where: short stacking energy: -101.127
Base-Backbone interact. energy: -0.287
local terms energy: -105.464727
where:
bonds (distance) C4'-P energy: -23.125
bonds (distance) P-C4' energy: -22.961
flat angles C4'-P-C4' energy: -20.919
flat angles P-C4'-P energy: -12.425
tors. eta vs tors. theta energy: -26.033
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: 6, replica: 6
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -321.497592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.497592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.585647 (E_RNA)
where:
Base-Base interactions energy: -214.473
where: short stacking energy: -104.258
Base-Backbone interact. energy: -1.236
local terms energy: -107.876364
where:
bonds (distance) C4'-P energy: -20.557
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -18.778
flat angles P-C4'-P energy: -20.523
tors. eta vs tors. theta energy: -21.010
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -282.326504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.326504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.895337 (E_RNA)
where:
Base-Base interactions energy: -196.001
where: short stacking energy: -79.823
Base-Backbone interact. energy: -0.763
local terms energy: -89.131772
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -12.814
flat angles P-C4'-P energy: -10.832
tors. eta vs tors. theta energy: -19.690
Dist. restrs. and SS energy: 3.569 (S_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: 415
Temperature: 1.350000
Total energy: -272.955621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.955621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.262579 (E_RNA)
where:
Base-Base interactions energy: -177.070
where: short stacking energy: -70.700
Base-Backbone interact. energy: -1.516
local terms energy: -95.676176
where:
bonds (distance) C4'-P energy: -17.477
bonds (distance) P-C4' energy: -25.503
flat angles C4'-P-C4' energy: -26.520
flat angles P-C4'-P energy: -10.839
tors. eta vs tors. theta energy: -15.337
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: 1, replica: 1
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -445.993985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.993985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.120187 (E_RNA)
where:
Base-Base interactions energy: -305.105
where: short stacking energy: -140.599
Base-Backbone interact. energy: -0.313
local terms energy: -142.702683
where:
bonds (distance) C4'-P energy: -25.413
bonds (distance) P-C4' energy: -32.259
flat angles C4'-P-C4' energy: -31.285
flat angles P-C4'-P energy: -20.801
tors. eta vs tors. theta energy: -32.943
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: 4
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -421.909781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.909781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.572796 (E_RNA)
where:
Base-Base interactions energy: -300.773
where: short stacking energy: -122.913
Base-Backbone interact. energy: -0.973
local terms energy: -121.826781
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -18.041
flat angles C4'-P-C4' energy: -26.007
flat angles P-C4'-P energy: -21.058
tors. eta vs tors. theta energy: -32.631
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: 3, replica: 2
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -401.627125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.627125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.075039 (E_RNA)
where:
Base-Base interactions energy: -265.370
where: short stacking energy: -109.509
Base-Backbone interact. energy: -0.697
local terms energy: -137.911199
where:
bonds (distance) C4'-P energy: -26.851
bonds (distance) P-C4' energy: -30.765
flat angles C4'-P-C4' energy: -29.651
flat angles P-C4'-P energy: -23.524
tors. eta vs tors. theta energy: -27.121
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -413.589908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.589908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.096718 (E_RNA)
where:
Base-Base interactions energy: -299.274
where: short stacking energy: -119.819
Base-Backbone interact. energy: -0.268
local terms energy: -116.555137
where:
bonds (distance) C4'-P energy: -20.130
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -14.695
tors. eta vs tors. theta energy: -24.959
Dist. restrs. and SS energy: 2.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -292.082129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.082129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.112614 (E_RNA)
where:
Base-Base interactions energy: -198.061
where: short stacking energy: -89.914
Base-Backbone interact. energy: 1.374
local terms energy: -97.425359
where:
bonds (distance) C4'-P energy: -18.492
bonds (distance) P-C4' energy: -26.259
flat angles C4'-P-C4' energy: -28.723
flat angles P-C4'-P energy: -8.703
tors. eta vs tors. theta energy: -15.247
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -288.697986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.697986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.720667 (E_RNA)
where:
Base-Base interactions energy: -196.849
where: short stacking energy: -78.015
Base-Backbone interact. energy: 1.281
local terms energy: -102.151956
where:
bonds (distance) C4'-P energy: -23.013
bonds (distance) P-C4' energy: -26.369
flat angles C4'-P-C4' energy: -23.329
flat angles P-C4'-P energy: -11.454
tors. eta vs tors. theta energy: -17.986
Dist. restrs. and SS energy: 9.023 (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: 8
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -283.872484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.872484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.108785 (E_RNA)
where:
Base-Base interactions energy: -189.225
where: short stacking energy: -84.073
Base-Backbone interact. energy: 1.977
local terms energy: -98.860971
where:
bonds (distance) C4'-P energy: -20.759
bonds (distance) P-C4' energy: -23.436
flat angles C4'-P-C4' energy: -18.180
flat angles P-C4'-P energy: -18.391
tors. eta vs tors. theta energy: -18.096
Dist. restrs. and SS energy: 2.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -298.052659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.052659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.052151 (E_RNA)
where:
Base-Base interactions energy: -192.329
where: short stacking energy: -82.863
Base-Backbone interact. energy: -0.512
local terms energy: -107.471231
where:
bonds (distance) C4'-P energy: -23.870
bonds (distance) P-C4' energy: -21.472
flat angles C4'-P-C4' energy: -23.258
flat angles P-C4'-P energy: -16.456
tors. eta vs tors. theta energy: -22.416
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -441.849471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.849471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.165765 (E_RNA)
where:
Base-Base interactions energy: -299.067
where: short stacking energy: -133.326
Base-Backbone interact. energy: -1.188
local terms energy: -143.910935
where:
bonds (distance) C4'-P energy: -27.538
bonds (distance) P-C4' energy: -29.796
flat angles C4'-P-C4' energy: -32.380
flat angles P-C4'-P energy: -18.579
tors. eta vs tors. theta energy: -35.617
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: 2, replica: 4
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -423.242434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.242434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.485982 (E_RNA)
where:
Base-Base interactions energy: -294.175
where: short stacking energy: -122.551
Base-Backbone interact. energy: -1.280
local terms energy: -130.030612
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -25.373
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -33.029
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: 3, replica: 2
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -398.880980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.880980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.719138 (E_RNA)
where:
Base-Base interactions energy: -283.578
where: short stacking energy: -115.622
Base-Backbone interact. energy: -0.443
local terms energy: -115.913495
where:
bonds (distance) C4'-P energy: -19.556
bonds (distance) P-C4' energy: -22.568
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -14.928
tors. eta vs tors. theta energy: -30.841
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -395.775936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.775936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.804122 (E_RNA)
where:
Base-Base interactions energy: -278.797
where: short stacking energy: -111.299
Base-Backbone interact. energy: -1.437
local terms energy: -118.570428
where:
bonds (distance) C4'-P energy: -23.799
bonds (distance) P-C4' energy: -21.232
flat angles C4'-P-C4' energy: -29.541
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -24.268
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: 5, replica: 7
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -297.904481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.904481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.290800 (E_RNA)
where:
Base-Base interactions energy: -193.018
where: short stacking energy: -78.224
Base-Backbone interact. energy: -1.111
local terms energy: -105.594649
where:
bonds (distance) C4'-P energy: -18.133
bonds (distance) P-C4' energy: -31.830
flat angles C4'-P-C4' energy: -29.248
flat angles P-C4'-P energy: -11.405
tors. eta vs tors. theta energy: -14.978
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -286.816113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.816113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.091583 (E_RNA)
where:
Base-Base interactions energy: -187.253
where: short stacking energy: -76.514
Base-Backbone interact. energy: 0.226
local terms energy: -101.064113
where:
bonds (distance) C4'-P energy: -22.694
bonds (distance) P-C4' energy: -26.008
flat angles C4'-P-C4' energy: -27.200
flat angles P-C4'-P energy: -14.441
tors. eta vs tors. theta energy: -10.721
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -290.331439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.331439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.190918 (E_RNA)
where:
Base-Base interactions energy: -192.793
where: short stacking energy: -78.459
Base-Backbone interact. energy: -0.023
local terms energy: -105.374764
where:
bonds (distance) C4'-P energy: -23.613
bonds (distance) P-C4' energy: -30.042
flat angles C4'-P-C4' energy: -20.847
flat angles P-C4'-P energy: -13.816
tors. eta vs tors. theta energy: -17.057
Dist. restrs. and SS energy: 7.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -298.807653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.807653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.956464 (E_RNA)
where:
Base-Base interactions energy: -194.261
where: short stacking energy: -83.235
Base-Backbone interact. energy: -0.691
local terms energy: -105.004585
where:
bonds (distance) C4'-P energy: -21.426
bonds (distance) P-C4' energy: -23.716
flat angles C4'-P-C4' energy: -24.579
flat angles P-C4'-P energy: -11.314
tors. eta vs tors. theta energy: -23.969
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: 1, replica: 4
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -443.661322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.661322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.539508 (E_RNA)
where:
Base-Base interactions energy: -319.904
where: short stacking energy: -130.147
Base-Backbone interact. energy: -1.179
local terms energy: -123.456223
where:
bonds (distance) C4'-P energy: -26.138
bonds (distance) P-C4' energy: -24.450
flat angles C4'-P-C4' energy: -27.262
flat angles P-C4'-P energy: -15.268
tors. eta vs tors. theta energy: -30.339
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -434.872954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.872954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.952137 (E_RNA)
where:
Base-Base interactions energy: -303.426
where: short stacking energy: -121.405
Base-Backbone interact. energy: 0.600
local terms energy: -134.125972
where:
bonds (distance) C4'-P energy: -27.517
bonds (distance) P-C4' energy: -23.683
flat angles C4'-P-C4' energy: -29.213
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -32.178
Dist. restrs. and SS energy: 2.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -402.072912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.072912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.753046 (E_RNA)
where:
Base-Base interactions energy: -276.405
where: short stacking energy: -109.757
Base-Backbone interact. energy: 0.450
local terms energy: -127.798123
where:
bonds (distance) C4'-P energy: -27.006
bonds (distance) P-C4' energy: -26.228
flat angles C4'-P-C4' energy: -22.494
flat angles P-C4'-P energy: -17.479
tors. eta vs tors. theta energy: -34.591
Dist. restrs. and SS energy: 1.680 (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: 3
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -401.257709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.257709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.457202 (E_RNA)
where:
Base-Base interactions energy: -272.004
where: short stacking energy: -116.767
Base-Backbone interact. energy: 0.203
local terms energy: -130.656104
where:
bonds (distance) C4'-P energy: -27.726
bonds (distance) P-C4' energy: -23.720
flat angles C4'-P-C4' energy: -33.918
flat angles P-C4'-P energy: -18.329
tors. eta vs tors. theta energy: -26.962
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -326.552752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.552752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.570539 (E_RNA)
where:
Base-Base interactions energy: -215.598
where: short stacking energy: -97.572
Base-Backbone interact. energy: 0.017
local terms energy: -112.130133
where:
bonds (distance) C4'-P energy: -30.130
bonds (distance) P-C4' energy: -21.904
flat angles C4'-P-C4' energy: -26.332
flat angles P-C4'-P energy: -16.357
tors. eta vs tors. theta energy: -17.407
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -288.346805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.346805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.291958 (E_RNA)
where:
Base-Base interactions energy: -183.720
where: short stacking energy: -77.232
Base-Backbone interact. energy: -1.471
local terms energy: -108.764340
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -24.678
flat angles P-C4'-P energy: -16.577
tors. eta vs tors. theta energy: -12.978
Dist. restrs. and SS energy: 3.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -285.779921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.779921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.055491 (E_RNA)
where:
Base-Base interactions energy: -183.330
where: short stacking energy: -87.065
Base-Backbone interact. energy: -0.401
local terms energy: -105.861000
where:
bonds (distance) C4'-P energy: -20.059
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -25.434
flat angles P-C4'-P energy: -13.840
tors. eta vs tors. theta energy: -17.682
Dist. restrs. and SS energy: 2.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -268.573165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.573165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.119283 (E_RNA)
where:
Base-Base interactions energy: -181.635
where: short stacking energy: -77.411
Base-Backbone interact. energy: -0.195
local terms energy: -94.289399
where:
bonds (distance) C4'-P energy: -17.454
bonds (distance) P-C4' energy: -24.513
flat angles C4'-P-C4' energy: -18.611
flat angles P-C4'-P energy: -17.553
tors. eta vs tors. theta energy: -16.158
Dist. restrs. and SS energy: 7.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -447.758600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.758600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.759348 (E_RNA)
where:
Base-Base interactions energy: -322.140
where: short stacking energy: -130.091
Base-Backbone interact. energy: 2.621
local terms energy: -129.239815
where:
bonds (distance) C4'-P energy: -23.912
bonds (distance) P-C4' energy: -29.167
flat angles C4'-P-C4' energy: -29.235
flat angles P-C4'-P energy: -17.909
tors. eta vs tors. theta energy: -29.016
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -432.913907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.913907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.137573 (E_RNA)
where:
Base-Base interactions energy: -296.442
where: short stacking energy: -125.900
Base-Backbone interact. energy: -1.688
local terms energy: -136.007649
where:
bonds (distance) C4'-P energy: -26.323
bonds (distance) P-C4' energy: -31.251
flat angles C4'-P-C4' energy: -24.920
flat angles P-C4'-P energy: -17.563
tors. eta vs tors. theta energy: -35.950
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -384.077056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.077056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.399439 (E_RNA)
where:
Base-Base interactions energy: -264.933
where: short stacking energy: -103.609
Base-Backbone interact. energy: -0.706
local terms energy: -120.761235
where:
bonds (distance) C4'-P energy: -16.493
bonds (distance) P-C4' energy: -30.707
flat angles C4'-P-C4' energy: -24.771
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -31.676
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -387.856621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.856621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.054661 (E_RNA)
where:
Base-Base interactions energy: -276.104
where: short stacking energy: -113.410
Base-Backbone interact. energy: -1.042
local terms energy: -111.908985
where:
bonds (distance) C4'-P energy: -21.039
bonds (distance) P-C4' energy: -26.349
flat angles C4'-P-C4' energy: -27.036
flat angles P-C4'-P energy: -14.594
tors. eta vs tors. theta energy: -22.891
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: 419
Temperature: 1.157143
Total energy: -317.929973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.929973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.762073 (E_RNA)
where:
Base-Base interactions energy: -210.471
where: short stacking energy: -90.062
Base-Backbone interact. energy: -0.520
local terms energy: -108.770761
where:
bonds (distance) C4'-P energy: -18.831
bonds (distance) P-C4' energy: -22.805
flat angles C4'-P-C4' energy: -28.824
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -25.872
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: 6, replica: 5
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -298.580303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.580303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.881333 (E_RNA)
where:
Base-Base interactions energy: -194.963
where: short stacking energy: -82.957
Base-Backbone interact. energy: 2.190
local terms energy: -110.108751
where:
bonds (distance) C4'-P energy: -20.630
bonds (distance) P-C4' energy: -26.598
flat angles C4'-P-C4' energy: -25.670
flat angles P-C4'-P energy: -19.725
tors. eta vs tors. theta energy: -17.485
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: 419
Temperature: 1.285714
Total energy: -287.473877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.473877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.732880 (E_RNA)
where:
Base-Base interactions energy: -185.390
where: short stacking energy: -76.138
Base-Backbone interact. energy: -0.108
local terms energy: -105.812745
where:
bonds (distance) C4'-P energy: -20.807
bonds (distance) P-C4' energy: -28.873
flat angles C4'-P-C4' energy: -23.616
flat angles P-C4'-P energy: -12.847
tors. eta vs tors. theta energy: -19.670
Dist. restrs. and SS energy: 3.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -246.907739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.907739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.874556 (E_RNA)
where:
Base-Base interactions energy: -179.243
where: short stacking energy: -72.400
Base-Backbone interact. energy: 1.492
local terms energy: -79.123582
where:
bonds (distance) C4'-P energy: -25.483
bonds (distance) P-C4' energy: -24.785
flat angles C4'-P-C4' energy: -16.933
flat angles P-C4'-P energy: -7.682
tors. eta vs tors. theta energy: -4.241
Dist. restrs. and SS energy: 9.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -436.191667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.191667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.572542 (E_RNA)
where:
Base-Base interactions energy: -288.837
where: short stacking energy: -129.971
Base-Backbone interact. energy: -0.433
local terms energy: -149.302016
where:
bonds (distance) C4'-P energy: -31.837
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -30.615
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -32.116
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: 2, replica: 1
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -437.711596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.711596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.050966 (E_RNA)
where:
Base-Base interactions energy: -288.891
where: short stacking energy: -121.635
Base-Backbone interact. energy: -1.660
local terms energy: -148.499700
where:
bonds (distance) C4'-P energy: -29.100
bonds (distance) P-C4' energy: -32.799
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -22.482
tors. eta vs tors. theta energy: -34.264
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: 3, replica: 3
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -409.513684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.513684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.812491 (E_RNA)
where:
Base-Base interactions energy: -288.255
where: short stacking energy: -131.435
Base-Backbone interact. energy: 0.072
local terms energy: -129.629680
where:
bonds (distance) C4'-P energy: -28.450
bonds (distance) P-C4' energy: -24.236
flat angles C4'-P-C4' energy: -27.315
flat angles P-C4'-P energy: -16.914
tors. eta vs tors. theta energy: -32.714
Dist. restrs. and SS energy: 8.299 (S_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: -383.669829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.669829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.459996 (E_RNA)
where:
Base-Base interactions energy: -254.531
where: short stacking energy: -98.520
Base-Backbone interact. energy: 0.085
local terms energy: -130.014024
where:
bonds (distance) C4'-P energy: -27.239
bonds (distance) P-C4' energy: -29.130
flat angles C4'-P-C4' energy: -27.146
flat angles P-C4'-P energy: -14.622
tors. eta vs tors. theta energy: -31.876
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -319.814226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.814226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.950338 (E_RNA)
where:
Base-Base interactions energy: -202.240
where: short stacking energy: -93.113
Base-Backbone interact. energy: -0.192
local terms energy: -120.518087
where:
bonds (distance) C4'-P energy: -25.590
bonds (distance) P-C4' energy: -30.992
flat angles C4'-P-C4' energy: -26.981
flat angles P-C4'-P energy: -13.540
tors. eta vs tors. theta energy: -23.415
Dist. restrs. and SS energy: 3.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -285.929804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.929804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.274317 (E_RNA)
where:
Base-Base interactions energy: -188.706
where: short stacking energy: -81.841
Base-Backbone interact. energy: -0.263
local terms energy: -97.305567
where:
bonds (distance) C4'-P energy: -21.284
bonds (distance) P-C4' energy: -21.711
flat angles C4'-P-C4' energy: -25.596
flat angles P-C4'-P energy: -13.940
tors. eta vs tors. theta energy: -14.775
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: 7, replica: 8
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -308.009968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.009968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.154447 (E_RNA)
where:
Base-Base interactions energy: -203.655
where: short stacking energy: -84.738
Base-Backbone interact. energy: -0.175
local terms energy: -108.484356
where:
bonds (distance) C4'-P energy: -27.721
bonds (distance) P-C4' energy: -26.384
flat angles C4'-P-C4' energy: -17.184
flat angles P-C4'-P energy: -14.326
tors. eta vs tors. theta energy: -22.870
Dist. restrs. and SS energy: 3.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -255.120559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.120559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.060946 (E_RNA)
where:
Base-Base interactions energy: -176.153
where: short stacking energy: -71.082
Base-Backbone interact. energy: -1.561
local terms energy: -85.346744
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -14.517
flat angles C4'-P-C4' energy: -16.039
flat angles P-C4'-P energy: -13.336
tors. eta vs tors. theta energy: -13.075
Dist. restrs. and SS energy: 7.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -436.749865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.749865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.671168 (E_RNA)
where:
Base-Base interactions energy: -299.241
where: short stacking energy: -129.271
Base-Backbone interact. energy: -0.241
local terms energy: -139.189279
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -30.197
flat angles C4'-P-C4' energy: -29.360
flat angles P-C4'-P energy: -20.864
tors. eta vs tors. theta energy: -31.976
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -412.766261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.766261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.742987 (E_RNA)
where:
Base-Base interactions energy: -295.492
where: short stacking energy: -124.857
Base-Backbone interact. energy: -1.429
local terms energy: -120.822276
where:
bonds (distance) C4'-P energy: -22.341
bonds (distance) P-C4' energy: -25.496
flat angles C4'-P-C4' energy: -31.146
flat angles P-C4'-P energy: -17.461
tors. eta vs tors. theta energy: -24.379
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: 3, replica: 1
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -400.845526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.845526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.011552 (E_RNA)
where:
Base-Base interactions energy: -280.384
where: short stacking energy: -114.699
Base-Backbone interact. energy: 3.425
local terms energy: -125.052832
where:
bonds (distance) C4'-P energy: -25.090
bonds (distance) P-C4' energy: -27.657
flat angles C4'-P-C4' energy: -26.907
flat angles P-C4'-P energy: -16.712
tors. eta vs tors. theta energy: -28.687
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -379.438918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.438918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.027594 (E_RNA)
where:
Base-Base interactions energy: -252.391
where: short stacking energy: -95.650
Base-Backbone interact. energy: -0.868
local terms energy: -126.768621
where:
bonds (distance) C4'-P energy: -26.920
bonds (distance) P-C4' energy: -31.070
flat angles C4'-P-C4' energy: -23.915
flat angles P-C4'-P energy: -19.201
tors. eta vs tors. theta energy: -25.663
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -314.035526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.035526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.872677 (E_RNA)
where:
Base-Base interactions energy: -209.908
where: short stacking energy: -92.923
Base-Backbone interact. energy: 0.804
local terms energy: -106.768305
where:
bonds (distance) C4'-P energy: -19.033
bonds (distance) P-C4' energy: -19.561
flat angles C4'-P-C4' energy: -28.717
flat angles P-C4'-P energy: -17.467
tors. eta vs tors. theta energy: -21.990
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: 6, replica: 8
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -315.605028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.605028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.243907 (E_RNA)
where:
Base-Base interactions energy: -221.468
where: short stacking energy: -107.666
Base-Backbone interact. energy: -0.709
local terms energy: -98.066953
where:
bonds (distance) C4'-P energy: -16.278
bonds (distance) P-C4' energy: -21.788
flat angles C4'-P-C4' energy: -20.398
flat angles P-C4'-P energy: -12.019
tors. eta vs tors. theta energy: -27.584
Dist. restrs. and SS energy: 4.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -286.599416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.599416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.252211 (E_RNA)
where:
Base-Base interactions energy: -192.144
where: short stacking energy: -77.725
Base-Backbone interact. energy: -0.557
local terms energy: -95.550992
where:
bonds (distance) C4'-P energy: -19.624
bonds (distance) P-C4' energy: -27.790
flat angles C4'-P-C4' energy: -27.023
flat angles P-C4'-P energy: -10.498
tors. eta vs tors. theta energy: -10.616
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: 8, replica: 6
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -258.642097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.642097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.185160 (E_RNA)
where:
Base-Base interactions energy: -180.179
where: short stacking energy: -73.613
Base-Backbone interact. energy: -1.439
local terms energy: -84.566888
where:
bonds (distance) C4'-P energy: -18.709
bonds (distance) P-C4' energy: -13.988
flat angles C4'-P-C4' energy: -18.009
flat angles P-C4'-P energy: -17.560
tors. eta vs tors. theta energy: -16.301
Dist. restrs. and SS energy: 7.543 (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: 4
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -443.482805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.482805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.620774 (E_RNA)
where:
Base-Base interactions energy: -313.663
where: short stacking energy: -128.223
Base-Backbone interact. energy: 1.327
local terms energy: -133.285000
where:
bonds (distance) C4'-P energy: -23.629
bonds (distance) P-C4' energy: -28.913
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -31.909
Dist. restrs. and SS energy: 2.138 (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: 3
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -410.818772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.818772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.109766 (E_RNA)
where:
Base-Base interactions energy: -276.919
where: short stacking energy: -111.722
Base-Backbone interact. energy: -0.224
local terms energy: -136.966265
where:
bonds (distance) C4'-P energy: -31.389
bonds (distance) P-C4' energy: -25.018
flat angles C4'-P-C4' energy: -29.825
flat angles P-C4'-P energy: -24.016
tors. eta vs tors. theta energy: -26.719
Dist. restrs. and SS energy: 3.291 (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: 1
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -411.431900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.431900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.422090 (E_RNA)
where:
Base-Base interactions energy: -287.977
where: short stacking energy: -115.325
Base-Backbone interact. energy: 0.236
local terms energy: -124.680308
where:
bonds (distance) C4'-P energy: -21.968
bonds (distance) P-C4' energy: -27.252
flat angles C4'-P-C4' energy: -24.985
flat angles P-C4'-P energy: -20.228
tors. eta vs tors. theta energy: -30.247
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -374.737738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.737738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.443629 (E_RNA)
where:
Base-Base interactions energy: -251.801
where: short stacking energy: -102.905
Base-Backbone interact. energy: -0.939
local terms energy: -123.703183
where:
bonds (distance) C4'-P energy: -29.952
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -22.644
flat angles P-C4'-P energy: -17.667
tors. eta vs tors. theta energy: -27.061
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -325.180325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.180325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.918803 (E_RNA)
where:
Base-Base interactions energy: -214.438
where: short stacking energy: -89.439
Base-Backbone interact. energy: -2.195
local terms energy: -110.285542
where:
bonds (distance) C4'-P energy: -25.487
bonds (distance) P-C4' energy: -26.120
flat angles C4'-P-C4' energy: -25.532
flat angles P-C4'-P energy: -16.352
tors. eta vs tors. theta energy: -16.794
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: 6, replica: 8
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -315.152165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.152165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.321845 (E_RNA)
where:
Base-Base interactions energy: -209.687
where: short stacking energy: -91.574
Base-Backbone interact. energy: -1.047
local terms energy: -105.587322
where:
bonds (distance) C4'-P energy: -22.937
bonds (distance) P-C4' energy: -24.403
flat angles C4'-P-C4' energy: -20.234
flat angles P-C4'-P energy: -11.005
tors. eta vs tors. theta energy: -27.008
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: 7, replica: 6
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -283.766281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.766281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.943920 (E_RNA)
where:
Base-Base interactions energy: -194.900
where: short stacking energy: -86.493
Base-Backbone interact. energy: -0.479
local terms energy: -96.565461
where:
bonds (distance) C4'-P energy: -21.536
bonds (distance) P-C4' energy: -24.451
flat angles C4'-P-C4' energy: -26.966
flat angles P-C4'-P energy: -5.176
tors. eta vs tors. theta energy: -18.436
Dist. restrs. and SS energy: 8.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -271.579135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.579135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.554751 (E_RNA)
where:
Base-Base interactions energy: -175.036
where: short stacking energy: -69.382
Base-Backbone interact. energy: -1.664
local terms energy: -100.854215
where:
bonds (distance) C4'-P energy: -25.178
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -19.426
flat angles P-C4'-P energy: -17.184
tors. eta vs tors. theta energy: -15.325
Dist. restrs. and SS energy: 5.976 (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: 4
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -468.224467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.224467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.329975 (E_RNA)
where:
Base-Base interactions energy: -324.588
where: short stacking energy: -132.604
Base-Backbone interact. energy: -0.979
local terms energy: -144.080371
where:
bonds (distance) C4'-P energy: -29.779
bonds (distance) P-C4' energy: -25.905
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -33.450
Dist. restrs. and SS energy: 1.106 (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: 1
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -422.669228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.669228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.506688 (E_RNA)
where:
Base-Base interactions energy: -305.181
where: short stacking energy: -123.053
Base-Backbone interact. energy: 1.565
local terms energy: -120.891389
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -21.404
flat angles C4'-P-C4' energy: -26.191
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -30.270
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -413.373068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.373068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.589604 (E_RNA)
where:
Base-Base interactions energy: -308.022
where: short stacking energy: -116.879
Base-Backbone interact. energy: -1.071
local terms energy: -107.496796
where:
bonds (distance) C4'-P energy: -20.883
bonds (distance) P-C4' energy: -24.750
flat angles C4'-P-C4' energy: -21.120
flat angles P-C4'-P energy: -15.415
tors. eta vs tors. theta energy: -25.328
Dist. restrs. and SS energy: 3.217 (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: 2
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -386.674084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.674084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.763444 (E_RNA)
where:
Base-Base interactions energy: -261.017
where: short stacking energy: -101.013
Base-Backbone interact. energy: -1.782
local terms energy: -124.964718
where:
bonds (distance) C4'-P energy: -21.414
bonds (distance) P-C4' energy: -31.052
flat angles C4'-P-C4' energy: -23.370
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -28.813
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: 5, replica: 7
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -309.842742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.842742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.401656 (E_RNA)
where:
Base-Base interactions energy: -207.841
where: short stacking energy: -83.329
Base-Backbone interact. energy: 2.493
local terms energy: -105.518634
where:
bonds (distance) C4'-P energy: -23.896
bonds (distance) P-C4' energy: -24.682
flat angles C4'-P-C4' energy: -25.179
flat angles P-C4'-P energy: -15.073
tors. eta vs tors. theta energy: -16.689
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -311.509150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.509150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.377879 (E_RNA)
where:
Base-Base interactions energy: -211.291
where: short stacking energy: -78.390
Base-Backbone interact. energy: 0.911
local terms energy: -104.997761
where:
bonds (distance) C4'-P energy: -23.366
bonds (distance) P-C4' energy: -21.213
flat angles C4'-P-C4' energy: -24.341
flat angles P-C4'-P energy: -16.591
tors. eta vs tors. theta energy: -19.486
Dist. restrs. and SS energy: 3.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -279.434758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.434758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.358859 (E_RNA)
where:
Base-Base interactions energy: -186.827
where: short stacking energy: -89.019
Base-Backbone interact. energy: -0.110
local terms energy: -104.421497
where:
bonds (distance) C4'-P energy: -19.566
bonds (distance) P-C4' energy: -25.711
flat angles C4'-P-C4' energy: -22.459
flat angles P-C4'-P energy: -16.198
tors. eta vs tors. theta energy: -20.487
Dist. restrs. and SS energy: 11.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -292.246429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.246429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.895859 (E_RNA)
where:
Base-Base interactions energy: -194.743
where: short stacking energy: -86.814
Base-Backbone interact. energy: -1.419
local terms energy: -100.734403
where:
bonds (distance) C4'-P energy: -24.963
bonds (distance) P-C4' energy: -29.164
flat angles C4'-P-C4' energy: -18.217
flat angles P-C4'-P energy: -10.257
tors. eta vs tors. theta energy: -18.134
Dist. restrs. and SS energy: 4.649 (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: 4
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -461.138843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.138843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.078512 (E_RNA)
where:
Base-Base interactions energy: -319.368
where: short stacking energy: -140.235
Base-Backbone interact. energy: -2.338
local terms energy: -142.073332
where:
bonds (distance) C4'-P energy: -24.084
bonds (distance) P-C4' energy: -29.127
flat angles C4'-P-C4' energy: -27.090
flat angles P-C4'-P energy: -25.762
tors. eta vs tors. theta energy: -36.010
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -437.538277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.538277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.624516 (E_RNA)
where:
Base-Base interactions energy: -305.418
where: short stacking energy: -125.829
Base-Backbone interact. energy: -0.434
local terms energy: -132.772894
where:
bonds (distance) C4'-P energy: -16.407
bonds (distance) P-C4' energy: -23.422
flat angles C4'-P-C4' energy: -33.458
flat angles P-C4'-P energy: -23.916
tors. eta vs tors. theta energy: -35.570
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: 3, replica: 3
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -420.498318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.498318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.671160 (E_RNA)
where:
Base-Base interactions energy: -297.381
where: short stacking energy: -129.024
Base-Backbone interact. energy: -0.998
local terms energy: -126.291428
where:
bonds (distance) C4'-P energy: -26.824
bonds (distance) P-C4' energy: -22.192
flat angles C4'-P-C4' energy: -28.208
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -26.415
Dist. restrs. and SS energy: 4.173 (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: 424
Temperature: 1.092857
Total energy: -352.433765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.433765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.900144 (E_RNA)
where:
Base-Base interactions energy: -242.403
where: short stacking energy: -110.806
Base-Backbone interact. energy: -0.698
local terms energy: -111.901599
where:
bonds (distance) C4'-P energy: -25.666
bonds (distance) P-C4' energy: -24.702
flat angles C4'-P-C4' energy: -26.880
flat angles P-C4'-P energy: -7.215
tors. eta vs tors. theta energy: -27.439
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -322.035150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.035150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.192293 (E_RNA)
where:
Base-Base interactions energy: -212.075
where: short stacking energy: -94.654
Base-Backbone interact. energy: -0.582
local terms energy: -113.534775
where:
bonds (distance) C4'-P energy: -20.924
bonds (distance) P-C4' energy: -24.975
flat angles C4'-P-C4' energy: -28.721
flat angles P-C4'-P energy: -20.055
tors. eta vs tors. theta energy: -18.859
Dist. restrs. and SS energy: 4.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -295.210111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.210111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.940739 (E_RNA)
where:
Base-Base interactions energy: -202.116
where: short stacking energy: -83.554
Base-Backbone interact. energy: -0.374
local terms energy: -95.450909
where:
bonds (distance) C4'-P energy: -18.792
bonds (distance) P-C4' energy: -27.305
flat angles C4'-P-C4' energy: -21.859
flat angles P-C4'-P energy: -11.271
tors. eta vs tors. theta energy: -16.224
Dist. restrs. and SS energy: 2.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -309.077519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.077519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.728493 (E_RNA)
where:
Base-Base interactions energy: -194.144
where: short stacking energy: -78.635
Base-Backbone interact. energy: -1.710
local terms energy: -114.874098
where:
bonds (distance) C4'-P energy: -24.511
bonds (distance) P-C4' energy: -31.012
flat angles C4'-P-C4' energy: -25.384
flat angles P-C4'-P energy: -17.791
tors. eta vs tors. theta energy: -16.176
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: 8, replica: 6
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -290.391399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.391399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.124152 (E_RNA)
where:
Base-Base interactions energy: -180.457
where: short stacking energy: -76.748
Base-Backbone interact. energy: -0.179
local terms energy: -110.488829
where:
bonds (distance) C4'-P energy: -30.724
bonds (distance) P-C4' energy: -23.896
flat angles C4'-P-C4' energy: -24.868
flat angles P-C4'-P energy: -17.416
tors. eta vs tors. theta energy: -13.585
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -451.507189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.507189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.408268 (E_RNA)
where:
Base-Base interactions energy: -312.982
where: short stacking energy: -131.080
Base-Backbone interact. energy: -0.551
local terms energy: -140.254938
where:
bonds (distance) C4'-P energy: -28.512
bonds (distance) P-C4' energy: -32.090
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -14.809
tors. eta vs tors. theta energy: -34.252
Dist. restrs. and SS energy: 1.901 (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: 1
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -439.125177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.125177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.230320 (E_RNA)
where:
Base-Base interactions energy: -303.667
where: short stacking energy: -124.516
Base-Backbone interact. energy: -1.004
local terms energy: -135.560035
where:
bonds (distance) C4'-P energy: -30.031
bonds (distance) P-C4' energy: -27.704
flat angles C4'-P-C4' energy: -29.868
flat angles P-C4'-P energy: -21.765
tors. eta vs tors. theta energy: -26.192
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -422.973564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.973564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.948316 (E_RNA)
where:
Base-Base interactions energy: -294.859
where: short stacking energy: -128.360
Base-Backbone interact. energy: 0.623
local terms energy: -130.711790
where:
bonds (distance) C4'-P energy: -22.549
bonds (distance) P-C4' energy: -30.721
flat angles C4'-P-C4' energy: -27.521
flat angles P-C4'-P energy: -21.686
tors. eta vs tors. theta energy: -28.235
Dist. restrs. and SS energy: 1.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -340.468445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.468445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.508352 (E_RNA)
where:
Base-Base interactions energy: -230.418
where: short stacking energy: -107.268
Base-Backbone interact. energy: -1.182
local terms energy: -108.907776
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -23.567
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -12.018
tors. eta vs tors. theta energy: -25.362
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -345.780918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.780918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.297418 (E_RNA)
where:
Base-Base interactions energy: -239.694
where: short stacking energy: -98.790
Base-Backbone interact. energy: -1.182
local terms energy: -105.420784
where:
bonds (distance) C4'-P energy: -21.566
bonds (distance) P-C4' energy: -19.131
flat angles C4'-P-C4' energy: -22.717
flat angles P-C4'-P energy: -17.724
tors. eta vs tors. theta energy: -24.283
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -312.098369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.098369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.851521 (E_RNA)
where:
Base-Base interactions energy: -212.300
where: short stacking energy: -102.088
Base-Backbone interact. energy: -2.205
local terms energy: -102.346561
where:
bonds (distance) C4'-P energy: -21.130
bonds (distance) P-C4' energy: -20.278
flat angles C4'-P-C4' energy: -29.146
flat angles P-C4'-P energy: -9.122
tors. eta vs tors. theta energy: -22.671
Dist. restrs. and SS energy: 4.753 (S_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: 425
Temperature: 1.285714
Total energy: -272.806656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.806656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.985365 (E_RNA)
where:
Base-Base interactions energy: -190.125
where: short stacking energy: -79.259
Base-Backbone interact. energy: -0.625
local terms energy: -87.234907
where:
bonds (distance) C4'-P energy: -14.984
bonds (distance) P-C4' energy: -25.093
flat angles C4'-P-C4' energy: -20.271
flat angles P-C4'-P energy: -12.289
tors. eta vs tors. theta energy: -14.598
Dist. restrs. and SS energy: 5.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -270.212722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.212722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.012789 (E_RNA)
where:
Base-Base interactions energy: -171.219
where: short stacking energy: -78.969
Base-Backbone interact. energy: -0.528
local terms energy: -101.265053
where:
bonds (distance) C4'-P energy: -13.434
bonds (distance) P-C4' energy: -29.299
flat angles C4'-P-C4' energy: -19.534
flat angles P-C4'-P energy: -19.921
tors. eta vs tors. theta energy: -19.076
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -462.364717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.364717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.429606 (E_RNA)
where:
Base-Base interactions energy: -326.892
where: short stacking energy: -136.881
Base-Backbone interact. energy: -2.297
local terms energy: -135.240394
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -29.937
flat angles C4'-P-C4' energy: -30.013
flat angles P-C4'-P energy: -15.130
tors. eta vs tors. theta energy: -33.440
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -454.417539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.417539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.196556 (E_RNA)
where:
Base-Base interactions energy: -312.812
where: short stacking energy: -122.095
Base-Backbone interact. energy: -0.556
local terms energy: -142.828426
where:
bonds (distance) C4'-P energy: -24.267
bonds (distance) P-C4' energy: -33.267
flat angles C4'-P-C4' energy: -28.177
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -33.596
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: 3, replica: 3
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -424.645456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.645456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.655270 (E_RNA)
where:
Base-Base interactions energy: -297.651
where: short stacking energy: -124.381
Base-Backbone interact. energy: -0.759
local terms energy: -128.585932
where:
bonds (distance) C4'-P energy: -21.247
bonds (distance) P-C4' energy: -29.085
flat angles C4'-P-C4' energy: -26.164
flat angles P-C4'-P energy: -20.006
tors. eta vs tors. theta energy: -32.085
Dist. restrs. and SS energy: 2.010 (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: 7
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -331.611203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.611203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.289719 (E_RNA)
where:
Base-Base interactions energy: -218.815
where: short stacking energy: -97.992
Base-Backbone interact. energy: -0.273
local terms energy: -113.201684
where:
bonds (distance) C4'-P energy: -22.384
bonds (distance) P-C4' energy: -25.286
flat angles C4'-P-C4' energy: -22.580
flat angles P-C4'-P energy: -19.442
tors. eta vs tors. theta energy: -23.509
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -322.187381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.187381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.681350 (E_RNA)
where:
Base-Base interactions energy: -211.397
where: short stacking energy: -98.806
Base-Backbone interact. energy: -0.052
local terms energy: -113.231564
where:
bonds (distance) C4'-P energy: -21.377
bonds (distance) P-C4' energy: -26.699
flat angles C4'-P-C4' energy: -26.677
flat angles P-C4'-P energy: -16.051
tors. eta vs tors. theta energy: -22.427
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -337.318531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.318531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.170385 (E_RNA)
where:
Base-Base interactions energy: -228.814
where: short stacking energy: -94.513
Base-Backbone interact. energy: -0.453
local terms energy: -109.903053
where:
bonds (distance) C4'-P energy: -22.602
bonds (distance) P-C4' energy: -23.666
flat angles C4'-P-C4' energy: -28.946
flat angles P-C4'-P energy: -15.610
tors. eta vs tors. theta energy: -19.080
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -290.395568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.395568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.424469 (E_RNA)
where:
Base-Base interactions energy: -188.827
where: short stacking energy: -77.647
Base-Backbone interact. energy: -0.270
local terms energy: -102.327933
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -23.544
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -14.734
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -272.648336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.648336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.392569 (E_RNA)
where:
Base-Base interactions energy: -185.763
where: short stacking energy: -79.659
Base-Backbone interact. energy: 0.141
local terms energy: -91.770122
where:
bonds (distance) C4'-P energy: -13.774
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -25.463
flat angles P-C4'-P energy: -15.894
tors. eta vs tors. theta energy: -9.181
Dist. restrs. and SS energy: 4.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -443.349671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.349671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.382149 (E_RNA)
where:
Base-Base interactions energy: -313.369
where: short stacking energy: -124.717
Base-Backbone interact. energy: -0.735
local terms energy: -131.277315
where:
bonds (distance) C4'-P energy: -23.243
bonds (distance) P-C4' energy: -31.975
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -19.350
tors. eta vs tors. theta energy: -30.364
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: 4
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -453.729601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.729601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.883171 (E_RNA)
where:
Base-Base interactions energy: -324.640
where: short stacking energy: -136.480
Base-Backbone interact. energy: 0.703
local terms energy: -131.946181
where:
bonds (distance) C4'-P energy: -21.377
bonds (distance) P-C4' energy: -26.699
flat angles C4'-P-C4' energy: -34.380
flat angles P-C4'-P energy: -12.519
tors. eta vs tors. theta energy: -36.971
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: 3, replica: 3
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -423.112633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.112633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.946072 (E_RNA)
where:
Base-Base interactions energy: -303.285
where: short stacking energy: -123.078
Base-Backbone interact. energy: -1.557
local terms energy: -121.103499
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -23.606
flat angles C4'-P-C4' energy: -24.323
flat angles P-C4'-P energy: -17.537
tors. eta vs tors. theta energy: -30.226
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: 5
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -332.872512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.872512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.460904 (E_RNA)
where:
Base-Base interactions energy: -214.825
where: short stacking energy: -105.321
Base-Backbone interact. energy: -0.158
local terms energy: -120.478696
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -22.914
flat angles C4'-P-C4' energy: -29.758
flat angles P-C4'-P energy: -16.679
tors. eta vs tors. theta energy: -25.341
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: 5, replica: 7
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -320.471859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.471859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.818401 (E_RNA)
where:
Base-Base interactions energy: -221.500
where: short stacking energy: -95.609
Base-Backbone interact. energy: -0.465
local terms energy: -98.853310
where:
bonds (distance) C4'-P energy: -25.941
bonds (distance) P-C4' energy: -23.363
flat angles C4'-P-C4' energy: -20.206
flat angles P-C4'-P energy: -12.738
tors. eta vs tors. theta energy: -16.606
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -343.437255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.437255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.878765 (E_RNA)
where:
Base-Base interactions energy: -250.709
where: short stacking energy: -110.498
Base-Backbone interact. energy: -0.128
local terms energy: -96.144162
where:
bonds (distance) C4'-P energy: -22.716
bonds (distance) P-C4' energy: -17.430
flat angles C4'-P-C4' energy: -18.813
flat angles P-C4'-P energy: -15.424
tors. eta vs tors. theta energy: -21.761
Dist. restrs. and SS energy: 2.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -298.760256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.760256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.533069 (E_RNA)
where:
Base-Base interactions energy: -208.480
where: short stacking energy: -96.244
Base-Backbone interact. energy: 0.656
local terms energy: -96.708404
where:
bonds (distance) C4'-P energy: -23.570
bonds (distance) P-C4' energy: -20.817
flat angles C4'-P-C4' energy: -20.342
flat angles P-C4'-P energy: -18.532
tors. eta vs tors. theta energy: -13.447
Dist. restrs. and SS energy: 5.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -275.926383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.926383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.096373 (E_RNA)
where:
Base-Base interactions energy: -176.500
where: short stacking energy: -80.668
Base-Backbone interact. energy: 1.200
local terms energy: -102.796327
where:
bonds (distance) C4'-P energy: -19.077
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -26.095
flat angles P-C4'-P energy: -13.504
tors. eta vs tors. theta energy: -14.815
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -449.079079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.079079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.174521 (E_RNA)
where:
Base-Base interactions energy: -310.636
where: short stacking energy: -119.342
Base-Backbone interact. energy: -1.030
local terms energy: -139.508800
where:
bonds (distance) C4'-P energy: -27.705
bonds (distance) P-C4' energy: -30.987
flat angles C4'-P-C4' energy: -32.297
flat angles P-C4'-P energy: -15.653
tors. eta vs tors. theta energy: -32.867
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: 2, replica: 1
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -415.961491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.961491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.411719 (E_RNA)
where:
Base-Base interactions energy: -293.389
where: short stacking energy: -117.984
Base-Backbone interact. energy: -0.823
local terms energy: -123.200074
where:
bonds (distance) C4'-P energy: -25.735
bonds (distance) P-C4' energy: -26.789
flat angles C4'-P-C4' energy: -27.851
flat angles P-C4'-P energy: -14.348
tors. eta vs tors. theta energy: -28.478
Dist. restrs. and SS energy: 1.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -410.510697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.510697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.671791 (E_RNA)
where:
Base-Base interactions energy: -295.069
where: short stacking energy: -119.789
Base-Backbone interact. energy: 0.185
local terms energy: -118.788179
where:
bonds (distance) C4'-P energy: -21.229
bonds (distance) P-C4' energy: -29.182
flat angles C4'-P-C4' energy: -24.726
flat angles P-C4'-P energy: -15.729
tors. eta vs tors. theta energy: -27.922
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -337.230576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.230576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.114571 (E_RNA)
where:
Base-Base interactions energy: -216.695
where: short stacking energy: -96.410
Base-Backbone interact. energy: -0.665
local terms energy: -121.754973
where:
bonds (distance) C4'-P energy: -22.847
bonds (distance) P-C4' energy: -28.697
flat angles C4'-P-C4' energy: -28.887
flat angles P-C4'-P energy: -16.729
tors. eta vs tors. theta energy: -24.595
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: 5, replica: 2
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -353.959871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.959871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.021712 (E_RNA)
where:
Base-Base interactions energy: -235.509
where: short stacking energy: -97.498
Base-Backbone interact. energy: -1.815
local terms energy: -120.697204
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -27.310
flat angles C4'-P-C4' energy: -23.225
flat angles P-C4'-P energy: -19.874
tors. eta vs tors. theta energy: -24.355
Dist. restrs. and SS energy: 4.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -299.667614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.667614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.596449 (E_RNA)
where:
Base-Base interactions energy: -198.217
where: short stacking energy: -79.049
Base-Backbone interact. energy: -0.477
local terms energy: -102.902018
where:
bonds (distance) C4'-P energy: -25.077
bonds (distance) P-C4' energy: -29.598
flat angles C4'-P-C4' energy: -16.655
flat angles P-C4'-P energy: -14.433
tors. eta vs tors. theta energy: -17.138
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: 6
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -286.831098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.831098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.096456 (E_RNA)
where:
Base-Base interactions energy: -190.254
where: short stacking energy: -82.257
Base-Backbone interact. energy: -0.285
local terms energy: -98.916212
where:
bonds (distance) C4'-P energy: -11.779
bonds (distance) P-C4' energy: -28.834
flat angles C4'-P-C4' energy: -22.456
flat angles P-C4'-P energy: -20.484
tors. eta vs tors. theta energy: -15.364
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -274.437425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.437425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.954427 (E_RNA)
where:
Base-Base interactions energy: -178.313
where: short stacking energy: -69.903
Base-Backbone interact. energy: -0.132
local terms energy: -97.510076
where:
bonds (distance) C4'-P energy: -19.521
bonds (distance) P-C4' energy: -20.923
flat angles C4'-P-C4' energy: -19.788
flat angles P-C4'-P energy: -19.903
tors. eta vs tors. theta energy: -17.374
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: 1, replica: 4
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -456.003899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.003899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.907968 (E_RNA)
where:
Base-Base interactions energy: -326.691
where: short stacking energy: -129.415
Base-Backbone interact. energy: -0.650
local terms energy: -130.566613
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -19.807
flat angles C4'-P-C4' energy: -29.892
flat angles P-C4'-P energy: -21.919
tors. eta vs tors. theta energy: -33.603
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -418.079438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.079438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.720178 (E_RNA)
where:
Base-Base interactions energy: -292.059
where: short stacking energy: -125.532
Base-Backbone interact. energy: 0.434
local terms energy: -132.094262
where:
bonds (distance) C4'-P energy: -25.628
bonds (distance) P-C4' energy: -30.653
flat angles C4'-P-C4' energy: -32.050
flat angles P-C4'-P energy: -16.888
tors. eta vs tors. theta energy: -26.876
Dist. restrs. and SS energy: 5.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -418.657043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.657043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.920379 (E_RNA)
where:
Base-Base interactions energy: -289.080
where: short stacking energy: -119.341
Base-Backbone interact. energy: -0.727
local terms energy: -130.112974
where:
bonds (distance) C4'-P energy: -23.587
bonds (distance) P-C4' energy: -26.054
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -15.464
tors. eta vs tors. theta energy: -34.578
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: 4, replica: 2
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -355.821249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.821249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.658018 (E_RNA)
where:
Base-Base interactions energy: -246.048
where: short stacking energy: -92.499
Base-Backbone interact. energy: -1.802
local terms energy: -110.808471
where:
bonds (distance) C4'-P energy: -19.315
bonds (distance) P-C4' energy: -26.677
flat angles C4'-P-C4' energy: -26.115
flat angles P-C4'-P energy: -16.669
tors. eta vs tors. theta energy: -22.032
Dist. restrs. and SS energy: 2.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -308.682817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.682817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.786171 (E_RNA)
where:
Base-Base interactions energy: -212.529
where: short stacking energy: -105.166
Base-Backbone interact. energy: -0.484
local terms energy: -100.429699
where:
bonds (distance) C4'-P energy: -12.798
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -27.526
flat angles P-C4'-P energy: -9.980
tors. eta vs tors. theta energy: -24.660
Dist. restrs. and SS energy: 3.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -304.727271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.727271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.933845 (E_RNA)
where:
Base-Base interactions energy: -196.301
where: short stacking energy: -89.397
Base-Backbone interact. energy: -1.606
local terms energy: -111.026519
where:
bonds (distance) C4'-P energy: -25.305
bonds (distance) P-C4' energy: -18.923
flat angles C4'-P-C4' energy: -25.940
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -20.358
Dist. restrs. and SS energy: 4.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -300.778010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.778010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.784487 (E_RNA)
where:
Base-Base interactions energy: -198.766
where: short stacking energy: -90.203
Base-Backbone interact. energy: -0.627
local terms energy: -104.390787
where:
bonds (distance) C4'-P energy: -19.225
bonds (distance) P-C4' energy: -19.034
flat angles C4'-P-C4' energy: -24.790
flat angles P-C4'-P energy: -19.188
tors. eta vs tors. theta energy: -22.154
Dist. restrs. and SS energy: 3.006 (S_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: -278.110458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.110458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.276131 (E_RNA)
where:
Base-Base interactions energy: -185.286
where: short stacking energy: -80.006
Base-Backbone interact. energy: 1.147
local terms energy: -97.136564
where:
bonds (distance) C4'-P energy: -28.823
bonds (distance) P-C4' energy: -13.734
flat angles C4'-P-C4' energy: -25.938
flat angles P-C4'-P energy: -18.236
tors. eta vs tors. theta energy: -10.406
Dist. restrs. and SS energy: 3.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -462.684754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.684754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.865454 (E_RNA)
where:
Base-Base interactions energy: -326.094
where: short stacking energy: -124.825
Base-Backbone interact. energy: -0.387
local terms energy: -138.556566
where:
bonds (distance) C4'-P energy: -29.723
bonds (distance) P-C4' energy: -25.315
flat angles C4'-P-C4' energy: -29.152
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -33.776
Dist. restrs. and SS energy: 2.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -411.704235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.704235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.375252 (E_RNA)
where:
Base-Base interactions energy: -285.779
where: short stacking energy: -121.930
Base-Backbone interact. energy: -0.077
local terms energy: -131.519208
where:
bonds (distance) C4'-P energy: -19.432
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -31.642
flat angles P-C4'-P energy: -22.499
tors. eta vs tors. theta energy: -29.111
Dist. restrs. and SS energy: 5.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -424.835418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.835418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.031499 (E_RNA)
where:
Base-Base interactions energy: -297.131
where: short stacking energy: -126.223
Base-Backbone interact. energy: -0.722
local terms energy: -128.177754
where:
bonds (distance) C4'-P energy: -24.873
bonds (distance) P-C4' energy: -22.803
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -19.086
tors. eta vs tors. theta energy: -32.181
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: 2
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -356.333174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.333174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.951771 (E_RNA)
where:
Base-Base interactions energy: -229.997
where: short stacking energy: -91.216
Base-Backbone interact. energy: -1.481
local terms energy: -126.473949
where:
bonds (distance) C4'-P energy: -27.717
bonds (distance) P-C4' energy: -32.334
flat angles C4'-P-C4' energy: -26.300
flat angles P-C4'-P energy: -15.953
tors. eta vs tors. theta energy: -24.169
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -324.941080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.941080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.216154 (E_RNA)
where:
Base-Base interactions energy: -210.587
where: short stacking energy: -96.373
Base-Backbone interact. energy: -2.781
local terms energy: -113.848882
where:
bonds (distance) C4'-P energy: -29.008
bonds (distance) P-C4' energy: -14.433
flat angles C4'-P-C4' energy: -24.397
flat angles P-C4'-P energy: -18.286
tors. eta vs tors. theta energy: -27.725
Dist. restrs. and SS energy: 2.275 (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: 5
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -312.829877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.829877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.959293 (E_RNA)
where:
Base-Base interactions energy: -213.974
where: short stacking energy: -92.831
Base-Backbone interact. energy: -0.504
local terms energy: -101.823277
where:
bonds (distance) C4'-P energy: -18.238
bonds (distance) P-C4' energy: -20.227
flat angles C4'-P-C4' energy: -23.024
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: -24.945
Dist. restrs. and SS energy: 3.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -296.409790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.409790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.202582 (E_RNA)
where:
Base-Base interactions energy: -196.024
where: short stacking energy: -95.210
Base-Backbone interact. energy: -0.515
local terms energy: -104.662712
where:
bonds (distance) C4'-P energy: -22.804
bonds (distance) P-C4' energy: -24.211
flat angles C4'-P-C4' energy: -25.317
flat angles P-C4'-P energy: -8.777
tors. eta vs tors. theta energy: -23.554
Dist. restrs. and SS energy: 4.793 (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: 7
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -272.358950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.358950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.458286 (E_RNA)
where:
Base-Base interactions energy: -178.827
where: short stacking energy: -75.303
Base-Backbone interact. energy: -0.603
local terms energy: -94.028721
where:
bonds (distance) C4'-P energy: -21.504
bonds (distance) P-C4' energy: -21.719
flat angles C4'-P-C4' energy: -16.785
flat angles P-C4'-P energy: -18.203
tors. eta vs tors. theta energy: -15.818
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -472.202740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.202740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.325457 (E_RNA)
where:
Base-Base interactions energy: -329.593
where: short stacking energy: -128.728
Base-Backbone interact. energy: -0.724
local terms energy: -144.119060
where:
bonds (distance) C4'-P energy: -27.481
bonds (distance) P-C4' energy: -31.926
flat angles C4'-P-C4' energy: -32.815
flat angles P-C4'-P energy: -18.146
tors. eta vs tors. theta energy: -33.751
Dist. restrs. and SS energy: 2.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -429.191696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.191696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.398285 (E_RNA)
where:
Base-Base interactions energy: -295.836
where: short stacking energy: -124.540
Base-Backbone interact. energy: -1.041
local terms energy: -133.521225
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -24.672
flat angles C4'-P-C4' energy: -30.923
flat angles P-C4'-P energy: -20.518
tors. eta vs tors. theta energy: -31.906
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: 3, replica: 3
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -404.739617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.739617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.721872 (E_RNA)
where:
Base-Base interactions energy: -286.038
where: short stacking energy: -124.212
Base-Backbone interact. energy: -0.706
local terms energy: -121.977837
where:
bonds (distance) C4'-P energy: -24.040
bonds (distance) P-C4' energy: -28.463
flat angles C4'-P-C4' energy: -25.215
flat angles P-C4'-P energy: -14.867
tors. eta vs tors. theta energy: -29.393
Dist. restrs. and SS energy: 3.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -348.481527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.481527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.523791 (E_RNA)
where:
Base-Base interactions energy: -239.166
where: short stacking energy: -100.554
Base-Backbone interact. energy: -0.235
local terms energy: -111.123327
where:
bonds (distance) C4'-P energy: -23.177
bonds (distance) P-C4' energy: -27.912
flat angles C4'-P-C4' energy: -25.189
flat angles P-C4'-P energy: -8.620
tors. eta vs tors. theta energy: -26.226
Dist. restrs. and SS energy: 2.042 (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: 6
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -323.134921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.134921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.238959 (E_RNA)
where:
Base-Base interactions energy: -206.769
where: short stacking energy: -95.422
Base-Backbone interact. energy: -0.106
local terms energy: -117.518305
where:
bonds (distance) C4'-P energy: -20.666
bonds (distance) P-C4' energy: -27.258
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -13.151
tors. eta vs tors. theta energy: -25.800
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -316.048577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.048577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.699797 (E_RNA)
where:
Base-Base interactions energy: -205.417
where: short stacking energy: -95.646
Base-Backbone interact. energy: -1.189
local terms energy: -111.093122
where:
bonds (distance) C4'-P energy: -20.886
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -23.732
flat angles P-C4'-P energy: -18.288
tors. eta vs tors. theta energy: -19.267
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -294.845810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.845810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.224750 (E_RNA)
where:
Base-Base interactions energy: -201.340
where: short stacking energy: -87.196
Base-Backbone interact. energy: -1.517
local terms energy: -94.367898
where:
bonds (distance) C4'-P energy: -22.408
bonds (distance) P-C4' energy: -7.025
flat angles C4'-P-C4' energy: -27.507
flat angles P-C4'-P energy: -13.844
tors. eta vs tors. theta energy: -23.584
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -281.641920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.641920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.657810 (E_RNA)
where:
Base-Base interactions energy: -188.592
where: short stacking energy: -86.496
Base-Backbone interact. energy: 0.281
local terms energy: -95.346364
where:
bonds (distance) C4'-P energy: -20.943
bonds (distance) P-C4' energy: -20.424
flat angles C4'-P-C4' energy: -24.202
flat angles P-C4'-P energy: -16.920
tors. eta vs tors. theta energy: -12.858
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: 1, replica: 1
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -428.447933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.447933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.289318 (E_RNA)
where:
Base-Base interactions energy: -292.511
where: short stacking energy: -123.894
Base-Backbone interact. energy: -0.736
local terms energy: -137.043006
where:
bonds (distance) C4'-P energy: -27.412
bonds (distance) P-C4' energy: -29.993
flat angles C4'-P-C4' energy: -24.424
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -33.098
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: 2, replica: 4
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -437.093100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.093100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.437262 (E_RNA)
where:
Base-Base interactions energy: -309.119
where: short stacking energy: -125.327
Base-Backbone interact. energy: -0.715
local terms energy: -129.603441
where:
bonds (distance) C4'-P energy: -25.319
bonds (distance) P-C4' energy: -26.830
flat angles C4'-P-C4' energy: -26.074
flat angles P-C4'-P energy: -17.360
tors. eta vs tors. theta energy: -34.020
Dist. restrs. and SS energy: 2.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -412.379547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.379547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.136535 (E_RNA)
where:
Base-Base interactions energy: -288.509
where: short stacking energy: -119.391
Base-Backbone interact. energy: -1.728
local terms energy: -129.899501
where:
bonds (distance) C4'-P energy: -26.952
bonds (distance) P-C4' energy: -25.981
flat angles C4'-P-C4' energy: -26.782
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -28.997
Dist. restrs. and SS energy: 7.757 (S_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: 432
Temperature: 1.092857
Total energy: -363.551035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.551035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.409084 (E_RNA)
where:
Base-Base interactions energy: -249.683
where: short stacking energy: -99.456
Base-Backbone interact. energy: -0.192
local terms energy: -115.534146
where:
bonds (distance) C4'-P energy: -22.451
bonds (distance) P-C4' energy: -22.047
flat angles C4'-P-C4' energy: -23.820
flat angles P-C4'-P energy: -15.761
tors. eta vs tors. theta energy: -31.455
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: 5, replica: 8
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -314.730923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.730923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.701945 (E_RNA)
where:
Base-Base interactions energy: -197.716
where: short stacking energy: -84.088
Base-Backbone interact. energy: -0.153
local terms energy: -119.832619
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -23.839
flat angles C4'-P-C4' energy: -24.537
flat angles P-C4'-P energy: -20.407
tors. eta vs tors. theta energy: -23.589
Dist. restrs. and SS energy: 2.971 (S_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: 432
Temperature: 1.221429
Total energy: -305.587931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.587931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.784118 (E_RNA)
where:
Base-Base interactions energy: -197.094
where: short stacking energy: -94.758
Base-Backbone interact. energy: -1.210
local terms energy: -109.480316
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -28.392
flat angles C4'-P-C4' energy: -22.073
flat angles P-C4'-P energy: -18.715
tors. eta vs tors. theta energy: -24.493
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: 7, replica: 5
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -314.787846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.787846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.059494 (E_RNA)
where:
Base-Base interactions energy: -206.726
where: short stacking energy: -87.985
Base-Backbone interact. energy: 0.067
local terms energy: -110.399619
where:
bonds (distance) C4'-P energy: -23.585
bonds (distance) P-C4' energy: -22.749
flat angles C4'-P-C4' energy: -20.797
flat angles P-C4'-P energy: -20.993
tors. eta vs tors. theta energy: -22.276
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: 7
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -287.368500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.368500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.747941 (E_RNA)
where:
Base-Base interactions energy: -200.473
where: short stacking energy: -87.323
Base-Backbone interact. energy: -0.084
local terms energy: -89.190528
where:
bonds (distance) C4'-P energy: -21.475
bonds (distance) P-C4' energy: -23.211
flat angles C4'-P-C4' energy: -22.297
flat angles P-C4'-P energy: -8.642
tors. eta vs tors. theta energy: -13.566
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -440.670783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.670783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.744296 (E_RNA)
where:
Base-Base interactions energy: -301.111
where: short stacking energy: -124.900
Base-Backbone interact. energy: -1.441
local terms energy: -140.192177
where:
bonds (distance) C4'-P energy: -24.373
bonds (distance) P-C4' energy: -28.564
flat angles C4'-P-C4' energy: -27.096
flat angles P-C4'-P energy: -22.628
tors. eta vs tors. theta energy: -37.532
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: 433
Temperature: 0.964286
Total energy: -453.311632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.311632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.012470 (E_RNA)
where:
Base-Base interactions energy: -308.219
where: short stacking energy: -122.141
Base-Backbone interact. energy: 1.067
local terms energy: -148.860370
where:
bonds (distance) C4'-P energy: -33.795
bonds (distance) P-C4' energy: -32.784
flat angles C4'-P-C4' energy: -27.910
flat angles P-C4'-P energy: -21.187
tors. eta vs tors. theta energy: -33.184
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: 3, replica: 3
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -413.419593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.419593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.115202 (E_RNA)
where:
Base-Base interactions energy: -292.241
where: short stacking energy: -121.792
Base-Backbone interact. energy: -2.120
local terms energy: -124.754923
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -23.060
flat angles C4'-P-C4' energy: -25.403
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -27.158
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: 4, replica: 2
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -358.732930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.732930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.675375 (E_RNA)
where:
Base-Base interactions energy: -242.781
where: short stacking energy: -106.543
Base-Backbone interact. energy: -0.186
local terms energy: -118.708282
where:
bonds (distance) C4'-P energy: -23.102
bonds (distance) P-C4' energy: -22.931
flat angles C4'-P-C4' energy: -26.059
flat angles P-C4'-P energy: -12.914
tors. eta vs tors. theta energy: -33.702
Dist. restrs. and SS energy: 2.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -335.906169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.906169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.792536 (E_RNA)
where:
Base-Base interactions energy: -224.627
where: short stacking energy: -107.383
Base-Backbone interact. energy: -0.547
local terms energy: -116.618491
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -26.092
flat angles C4'-P-C4' energy: -29.371
flat angles P-C4'-P energy: -17.777
tors. eta vs tors. theta energy: -26.345
Dist. restrs. and SS energy: 5.886 (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: 5
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -309.877309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.877309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.565701 (E_RNA)
where:
Base-Base interactions energy: -197.429
where: short stacking energy: -91.882
Base-Backbone interact. energy: -0.982
local terms energy: -113.155435
where:
bonds (distance) C4'-P energy: -27.557
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -24.534
flat angles P-C4'-P energy: -16.946
tors. eta vs tors. theta energy: -17.824
Dist. restrs. and SS energy: 1.688 (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: 6
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -279.167512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.167512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.657323 (E_RNA)
where:
Base-Base interactions energy: -182.155
where: short stacking energy: -73.970
Base-Backbone interact. energy: -0.396
local terms energy: -99.106089
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -19.161
flat angles C4'-P-C4' energy: -21.416
flat angles P-C4'-P energy: -16.020
tors. eta vs tors. theta energy: -14.014
Dist. restrs. and SS energy: 2.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -264.676062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.676062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.889690 (E_RNA)
where:
Base-Base interactions energy: -172.841
where: short stacking energy: -64.203
Base-Backbone interact. energy: 0.259
local terms energy: -93.307833
where:
bonds (distance) C4'-P energy: -20.146
bonds (distance) P-C4' energy: -24.982
flat angles C4'-P-C4' energy: -23.057
flat angles P-C4'-P energy: -13.484
tors. eta vs tors. theta energy: -11.639
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: 1, replica: 4
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -460.032088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.032088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.199057 (E_RNA)
where:
Base-Base interactions energy: -329.567
where: short stacking energy: -130.447
Base-Backbone interact. energy: -0.882
local terms energy: -131.750129
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -27.640
flat angles C4'-P-C4' energy: -23.336
flat angles P-C4'-P energy: -18.256
tors. eta vs tors. theta energy: -34.209
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -425.440426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.440426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.418797 (E_RNA)
where:
Base-Base interactions energy: -296.998
where: short stacking energy: -128.465
Base-Backbone interact. energy: 1.047
local terms energy: -131.467723
where:
bonds (distance) C4'-P energy: -26.418
bonds (distance) P-C4' energy: -28.518
flat angles C4'-P-C4' energy: -25.800
flat angles P-C4'-P energy: -19.260
tors. eta vs tors. theta energy: -31.472
Dist. restrs. and SS energy: 1.978 (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: 2
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -374.651917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.651917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.616973 (E_RNA)
where:
Base-Base interactions energy: -257.153
where: short stacking energy: -92.831
Base-Backbone interact. energy: -0.882
local terms energy: -117.582696
where:
bonds (distance) C4'-P energy: -27.862
bonds (distance) P-C4' energy: -23.136
flat angles C4'-P-C4' energy: -28.490
flat angles P-C4'-P energy: -18.343
tors. eta vs tors. theta energy: -19.752
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -407.247892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.247892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.048155 (E_RNA)
where:
Base-Base interactions energy: -287.011
where: short stacking energy: -110.709
Base-Backbone interact. energy: -1.441
local terms energy: -126.596850
where:
bonds (distance) C4'-P energy: -18.770
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -26.917
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -27.523
Dist. restrs. and SS energy: 7.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -327.275236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.275236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.229471 (E_RNA)
where:
Base-Base interactions energy: -212.479
where: short stacking energy: -92.739
Base-Backbone interact. energy: -0.583
local terms energy: -117.167708
where:
bonds (distance) C4'-P energy: -27.338
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -26.063
flat angles P-C4'-P energy: -16.617
tors. eta vs tors. theta energy: -21.055
Dist. restrs. and SS energy: 2.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -291.736791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.736791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.972089 (E_RNA)
where:
Base-Base interactions energy: -189.647
where: short stacking energy: -85.974
Base-Backbone interact. energy: -0.534
local terms energy: -103.790840
where:
bonds (distance) C4'-P energy: -22.839
bonds (distance) P-C4' energy: -23.224
flat angles C4'-P-C4' energy: -25.247
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -14.420
Dist. restrs. and SS energy: 2.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -273.117831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.117831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.039472 (E_RNA)
where:
Base-Base interactions energy: -189.177
where: short stacking energy: -65.362
Base-Backbone interact. energy: -1.702
local terms energy: -83.160173
where:
bonds (distance) C4'-P energy: -16.367
bonds (distance) P-C4' energy: -27.531
flat angles C4'-P-C4' energy: -25.646
flat angles P-C4'-P energy: -12.072
tors. eta vs tors. theta energy: -1.544
Dist. restrs. and SS energy: 0.922 (S_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: 434
Temperature: 1.350000
Total energy: -277.269766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.269766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.204555 (E_RNA)
where:
Base-Base interactions energy: -169.301
where: short stacking energy: -68.899
Base-Backbone interact. energy: 0.226
local terms energy: -111.129746
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -27.529
flat angles C4'-P-C4' energy: -24.199
flat angles P-C4'-P energy: -18.885
tors. eta vs tors. theta energy: -15.428
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: 1, replica: 4
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -460.829671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.829671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.075758 (E_RNA)
where:
Base-Base interactions energy: -328.825
where: short stacking energy: -134.152
Base-Backbone interact. energy: -0.657
local terms energy: -133.593542
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -27.668
flat angles C4'-P-C4' energy: -26.274
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -36.329
Dist. restrs. and SS energy: 2.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -400.434187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.434187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.344015 (E_RNA)
where:
Base-Base interactions energy: -276.269
where: short stacking energy: -108.332
Base-Backbone interact. energy: 0.020
local terms energy: -125.094538
where:
bonds (distance) C4'-P energy: -29.966
bonds (distance) P-C4' energy: -27.759
flat angles C4'-P-C4' energy: -26.033
flat angles P-C4'-P energy: -10.665
tors. eta vs tors. theta energy: -30.672
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: 3, replica: 1
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -412.637956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.637956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.670380 (E_RNA)
where:
Base-Base interactions energy: -283.058
where: short stacking energy: -115.881
Base-Backbone interact. energy: -1.446
local terms energy: -129.166449
where:
bonds (distance) C4'-P energy: -21.389
bonds (distance) P-C4' energy: -30.328
flat angles C4'-P-C4' energy: -29.678
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -28.091
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -413.807486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.807486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.531996 (E_RNA)
where:
Base-Base interactions energy: -295.704
where: short stacking energy: -131.432
Base-Backbone interact. energy: -0.400
local terms energy: -123.427824
where:
bonds (distance) C4'-P energy: -21.681
bonds (distance) P-C4' energy: -29.196
flat angles C4'-P-C4' energy: -27.499
flat angles P-C4'-P energy: -13.628
tors. eta vs tors. theta energy: -31.425
Dist. restrs. and SS energy: 5.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -315.991785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.991785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.540553 (E_RNA)
where:
Base-Base interactions energy: -197.181
where: short stacking energy: -91.575
Base-Backbone interact. energy: -0.402
local terms energy: -119.957490
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -27.281
flat angles C4'-P-C4' energy: -26.150
flat angles P-C4'-P energy: -15.348
tors. eta vs tors. theta energy: -24.575
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -286.303203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.303203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.312306 (E_RNA)
where:
Base-Base interactions energy: -181.165
where: short stacking energy: -73.199
Base-Backbone interact. energy: -0.821
local terms energy: -106.327062
where:
bonds (distance) C4'-P energy: -24.958
bonds (distance) P-C4' energy: -21.040
flat angles C4'-P-C4' energy: -25.134
flat angles P-C4'-P energy: -21.412
tors. eta vs tors. theta energy: -13.784
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: 7, replica: 5
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -293.796097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.796097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.260857 (E_RNA)
where:
Base-Base interactions energy: -197.846
where: short stacking energy: -86.162
Base-Backbone interact. energy: -3.028
local terms energy: -96.387059
where:
bonds (distance) C4'-P energy: -27.589
bonds (distance) P-C4' energy: -19.816
flat angles C4'-P-C4' energy: -18.609
flat angles P-C4'-P energy: -10.374
tors. eta vs tors. theta energy: -19.999
Dist. restrs. and SS energy: 3.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -260.502109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.502109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.264534 (E_RNA)
where:
Base-Base interactions energy: -164.698
where: short stacking energy: -73.058
Base-Backbone interact. energy: 1.011
local terms energy: -97.577200
where:
bonds (distance) C4'-P energy: -18.866
bonds (distance) P-C4' energy: -23.817
flat angles C4'-P-C4' energy: -21.273
flat angles P-C4'-P energy: -15.230
tors. eta vs tors. theta energy: -18.391
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -468.327887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.327887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.467073 (E_RNA)
where:
Base-Base interactions energy: -332.246
where: short stacking energy: -142.859
Base-Backbone interact. energy: -1.478
local terms energy: -136.743152
where:
bonds (distance) C4'-P energy: -27.434
bonds (distance) P-C4' energy: -27.016
flat angles C4'-P-C4' energy: -28.136
flat angles P-C4'-P energy: -14.739
tors. eta vs tors. theta energy: -39.418
Dist. restrs. and SS energy: 2.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -420.733406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.733406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.135927 (E_RNA)
where:
Base-Base interactions energy: -286.398
where: short stacking energy: -123.724
Base-Backbone interact. energy: -0.677
local terms energy: -135.060675
where:
bonds (distance) C4'-P energy: -26.774
bonds (distance) P-C4' energy: -30.551
flat angles C4'-P-C4' energy: -27.285
flat angles P-C4'-P energy: -19.960
tors. eta vs tors. theta energy: -30.491
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -419.819062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.819062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.180756 (E_RNA)
where:
Base-Base interactions energy: -284.561
where: short stacking energy: -112.087
Base-Backbone interact. energy: -0.542
local terms energy: -140.077769
where:
bonds (distance) C4'-P energy: -27.763
bonds (distance) P-C4' energy: -28.673
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -17.777
tors. eta vs tors. theta energy: -32.689
Dist. restrs. and SS energy: 5.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -408.443486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.443486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.926855 (E_RNA)
where:
Base-Base interactions energy: -286.540
where: short stacking energy: -116.542
Base-Backbone interact. energy: -1.180
local terms energy: -122.206770
where:
bonds (distance) C4'-P energy: -23.181
bonds (distance) P-C4' energy: -26.402
flat angles C4'-P-C4' energy: -25.898
flat angles P-C4'-P energy: -14.253
tors. eta vs tors. theta energy: -32.473
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: 5, replica: 7
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -302.633822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.633822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.759060 (E_RNA)
where:
Base-Base interactions energy: -197.572
where: short stacking energy: -81.766
Base-Backbone interact. energy: -1.506
local terms energy: -105.680860
where:
bonds (distance) C4'-P energy: -26.037
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -22.683
flat angles P-C4'-P energy: -18.912
tors. eta vs tors. theta energy: -11.376
Dist. restrs. and SS energy: 2.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -294.378198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.378198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.939302 (E_RNA)
where:
Base-Base interactions energy: -194.288
where: short stacking energy: -80.150
Base-Backbone interact. energy: 0.381
local terms energy: -105.630004
where:
bonds (distance) C4'-P energy: -17.766
bonds (distance) P-C4' energy: -24.184
flat angles C4'-P-C4' energy: -26.650
flat angles P-C4'-P energy: -15.355
tors. eta vs tors. theta energy: -21.675
Dist. restrs. and SS energy: 4.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -290.902159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.902159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.761922 (E_RNA)
where:
Base-Base interactions energy: -188.514
where: short stacking energy: -78.803
Base-Backbone interact. energy: 2.963
local terms energy: -108.210345
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -24.012
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -13.845
tors. eta vs tors. theta energy: -16.651
Dist. restrs. and SS energy: 2.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -273.232802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.232802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.674712 (E_RNA)
where:
Base-Base interactions energy: -189.440
where: short stacking energy: -64.639
Base-Backbone interact. energy: -0.205
local terms energy: -85.029785
where:
bonds (distance) C4'-P energy: -17.711
bonds (distance) P-C4' energy: -26.060
flat angles C4'-P-C4' energy: -15.291
flat angles P-C4'-P energy: -14.554
tors. eta vs tors. theta energy: -11.414
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: 1, replica: 4
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -462.202025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.202025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.010331 (E_RNA)
where:
Base-Base interactions energy: -324.123
where: short stacking energy: -126.712
Base-Backbone interact. energy: -0.689
local terms energy: -139.198032
where:
bonds (distance) C4'-P energy: -29.280
bonds (distance) P-C4' energy: -32.996
flat angles C4'-P-C4' energy: -29.889
flat angles P-C4'-P energy: -15.000
tors. eta vs tors. theta energy: -32.034
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -415.526848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.526848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.946846 (E_RNA)
where:
Base-Base interactions energy: -288.862
where: short stacking energy: -117.218
Base-Backbone interact. energy: -0.811
local terms energy: -133.273270
where:
bonds (distance) C4'-P energy: -23.640
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -19.603
tors. eta vs tors. theta energy: -31.890
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: 2
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -404.348491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.348491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.148805 (E_RNA)
where:
Base-Base interactions energy: -285.582
where: short stacking energy: -122.917
Base-Backbone interact. energy: -1.262
local terms energy: -118.304645
where:
bonds (distance) C4'-P energy: -19.775
bonds (distance) P-C4' energy: -21.117
flat angles C4'-P-C4' energy: -31.164
flat angles P-C4'-P energy: -18.121
tors. eta vs tors. theta energy: -28.128
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -398.929293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.929293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.251539 (E_RNA)
where:
Base-Base interactions energy: -283.685
where: short stacking energy: -113.276
Base-Backbone interact. energy: -0.051
local terms energy: -116.584570
where:
bonds (distance) C4'-P energy: -22.020
bonds (distance) P-C4' energy: -24.305
flat angles C4'-P-C4' energy: -28.460
flat angles P-C4'-P energy: -12.316
tors. eta vs tors. theta energy: -29.484
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -290.110447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.110447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.457386 (E_RNA)
where:
Base-Base interactions energy: -196.393
where: short stacking energy: -86.828
Base-Backbone interact. energy: -1.229
local terms energy: -95.835930
where:
bonds (distance) C4'-P energy: -26.613
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -17.675
flat angles P-C4'-P energy: -16.046
tors. eta vs tors. theta energy: -11.050
Dist. restrs. and SS energy: 3.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -302.117729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.117729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.477821 (E_RNA)
where:
Base-Base interactions energy: -190.484
where: short stacking energy: -93.182
Base-Backbone interact. energy: -0.894
local terms energy: -115.100119
where:
bonds (distance) C4'-P energy: -24.698
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -27.331
flat angles P-C4'-P energy: -16.161
tors. eta vs tors. theta energy: -19.526
Dist. restrs. and SS energy: 4.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -293.428175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.428175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.199064 (E_RNA)
where:
Base-Base interactions energy: -191.138
where: short stacking energy: -81.018
Base-Backbone interact. energy: -0.436
local terms energy: -103.852950
where:
bonds (distance) C4'-P energy: -22.860
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -21.222
flat angles P-C4'-P energy: -15.965
tors. eta vs tors. theta energy: -19.539
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -263.881891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.881891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.470732 (E_RNA)
where:
Base-Base interactions energy: -180.853
where: short stacking energy: -81.630
Base-Backbone interact. energy: 0.279
local terms energy: -84.896450
where:
bonds (distance) C4'-P energy: -25.528
bonds (distance) P-C4' energy: -18.533
flat angles C4'-P-C4' energy: -15.892
flat angles P-C4'-P energy: -12.659
tors. eta vs tors. theta energy: -12.285
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -467.306495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.306495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.307769 (E_RNA)
where:
Base-Base interactions energy: -334.170
where: short stacking energy: -141.531
Base-Backbone interact. energy: -0.401
local terms energy: -134.736865
where:
bonds (distance) C4'-P energy: -22.458
bonds (distance) P-C4' energy: -32.412
flat angles C4'-P-C4' energy: -30.784
flat angles P-C4'-P energy: -17.010
tors. eta vs tors. theta energy: -32.073
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: 2, replica: 3
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -420.863186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.863186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.748182 (E_RNA)
where:
Base-Base interactions energy: -295.228
where: short stacking energy: -126.503
Base-Backbone interact. energy: -0.295
local terms energy: -137.224975
where:
bonds (distance) C4'-P energy: -26.773
bonds (distance) P-C4' energy: -27.408
flat angles C4'-P-C4' energy: -28.344
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -33.806
Dist. restrs. and SS energy: 11.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -421.478201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.478201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.106842 (E_RNA)
where:
Base-Base interactions energy: -283.197
where: short stacking energy: -114.737
Base-Backbone interact. energy: -0.837
local terms energy: -138.072894
where:
bonds (distance) C4'-P energy: -28.509
bonds (distance) P-C4' energy: -33.576
flat angles C4'-P-C4' energy: -28.760
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -26.168
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -410.888824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.888824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.324154 (E_RNA)
where:
Base-Base interactions energy: -274.843
where: short stacking energy: -115.958
Base-Backbone interact. energy: -0.885
local terms energy: -136.596311
where:
bonds (distance) C4'-P energy: -23.017
bonds (distance) P-C4' energy: -32.546
flat angles C4'-P-C4' energy: -25.181
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -32.828
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: 5, replica: 6
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -305.496249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.496249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.628502 (E_RNA)
where:
Base-Base interactions energy: -198.129
where: short stacking energy: -95.333
Base-Backbone interact. energy: -0.503
local terms energy: -108.997179
where:
bonds (distance) C4'-P energy: -23.644
bonds (distance) P-C4' energy: -23.516
flat angles C4'-P-C4' energy: -25.073
flat angles P-C4'-P energy: -18.564
tors. eta vs tors. theta energy: -18.201
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -298.275470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.275470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.669918 (E_RNA)
where:
Base-Base interactions energy: -191.956
where: short stacking energy: -82.743
Base-Backbone interact. energy: 1.167
local terms energy: -109.880574
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -24.803
flat angles P-C4'-P energy: -15.299
tors. eta vs tors. theta energy: -15.310
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -284.637965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.637965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.580514 (E_RNA)
where:
Base-Base interactions energy: -191.736
where: short stacking energy: -78.175
Base-Backbone interact. energy: 0.415
local terms energy: -95.011356
where:
bonds (distance) C4'-P energy: -21.928
bonds (distance) P-C4' energy: -25.745
flat angles C4'-P-C4' energy: -20.288
flat angles P-C4'-P energy: -17.552
tors. eta vs tors. theta energy: -9.499
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -283.772429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.772429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.438788 (E_RNA)
where:
Base-Base interactions energy: -191.446
where: short stacking energy: -87.762
Base-Backbone interact. energy: 1.372
local terms energy: -95.433617
where:
bonds (distance) C4'-P energy: -15.213
bonds (distance) P-C4' energy: -22.383
flat angles C4'-P-C4' energy: -26.325
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -14.615
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -454.096791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.096791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.613258 (E_RNA)
where:
Base-Base interactions energy: -323.125
where: short stacking energy: -129.759
Base-Backbone interact. energy: -0.853
local terms energy: -134.691737
where:
bonds (distance) C4'-P energy: -26.812
bonds (distance) P-C4' energy: -27.392
flat angles C4'-P-C4' energy: -31.186
flat angles P-C4'-P energy: -19.006
tors. eta vs tors. theta energy: -30.295
Dist. restrs. and SS energy: 2.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.057 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -423.685934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.685934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.379800 (E_RNA)
where:
Base-Base interactions energy: -301.991
where: short stacking energy: -124.517
Base-Backbone interact. energy: -0.283
local terms energy: -129.106579
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -27.229
flat angles P-C4'-P energy: -15.390
tors. eta vs tors. theta energy: -31.157
Dist. restrs. and SS energy: 7.694 (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: 2
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -403.726718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.726718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.332843 (E_RNA)
where:
Base-Base interactions energy: -280.114
where: short stacking energy: -122.078
Base-Backbone interact. energy: -1.024
local terms energy: -123.194881
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -27.889
flat angles C4'-P-C4' energy: -25.314
flat angles P-C4'-P energy: -20.921
tors. eta vs tors. theta energy: -25.643
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -411.397181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.397181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.533841 (E_RNA)
where:
Base-Base interactions energy: -281.076
where: short stacking energy: -118.360
Base-Backbone interact. energy: -0.583
local terms energy: -130.874780
where:
bonds (distance) C4'-P energy: -18.016
bonds (distance) P-C4' energy: -31.768
flat angles C4'-P-C4' energy: -29.112
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -30.553
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -308.147947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.147947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.928883 (E_RNA)
where:
Base-Base interactions energy: -192.178
where: short stacking energy: -95.461
Base-Backbone interact. energy: -0.082
local terms energy: -118.668927
where:
bonds (distance) C4'-P energy: -22.778
bonds (distance) P-C4' energy: -29.537
flat angles C4'-P-C4' energy: -26.324
flat angles P-C4'-P energy: -17.013
tors. eta vs tors. theta energy: -23.017
Dist. restrs. and SS energy: 2.781 (S_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: -299.573046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.573046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.074682 (E_RNA)
where:
Base-Base interactions energy: -186.545
where: short stacking energy: -80.560
Base-Backbone interact. energy: -0.773
local terms energy: -114.756759
where:
bonds (distance) C4'-P energy: -18.337
bonds (distance) P-C4' energy: -30.475
flat angles C4'-P-C4' energy: -27.143
flat angles P-C4'-P energy: -22.413
tors. eta vs tors. theta energy: -16.390
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: 7, replica: 7
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -263.463345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.463345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.938828 (E_RNA)
where:
Base-Base interactions energy: -173.189
where: short stacking energy: -76.780
Base-Backbone interact. energy: -0.159
local terms energy: -96.591261
where:
bonds (distance) C4'-P energy: -24.034
bonds (distance) P-C4' energy: -19.656
flat angles C4'-P-C4' energy: -26.126
flat angles P-C4'-P energy: -14.929
tors. eta vs tors. theta energy: -11.846
Dist. restrs. and SS energy: 6.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -275.193019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.193019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.186954 (E_RNA)
where:
Base-Base interactions energy: -182.558
where: short stacking energy: -79.247
Base-Backbone interact. energy: -1.945
local terms energy: -96.513980
where:
bonds (distance) C4'-P energy: -14.978
bonds (distance) P-C4' energy: -24.906
flat angles C4'-P-C4' energy: -24.946
flat angles P-C4'-P energy: -12.154
tors. eta vs tors. theta energy: -19.531
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.831 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -468.945090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.945090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.323485 (E_RNA)
where:
Base-Base interactions energy: -332.667
where: short stacking energy: -137.743
Base-Backbone interact. energy: -0.706
local terms energy: -139.055683
where:
bonds (distance) C4'-P energy: -27.886
bonds (distance) P-C4' energy: -28.619
flat angles C4'-P-C4' energy: -27.590
flat angles P-C4'-P energy: -19.153
tors. eta vs tors. theta energy: -35.807
Dist. restrs. and SS energy: 2.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -426.004090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.004090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.167486 (E_RNA)
where:
Base-Base interactions energy: -309.723
where: short stacking energy: -122.129
Base-Backbone interact. energy: -0.671
local terms energy: -123.773804
where:
bonds (distance) C4'-P energy: -22.647
bonds (distance) P-C4' energy: -24.261
flat angles C4'-P-C4' energy: -26.195
flat angles P-C4'-P energy: -18.286
tors. eta vs tors. theta energy: -32.384
Dist. restrs. and SS energy: 8.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -407.364960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.364960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.644457 (E_RNA)
where:
Base-Base interactions energy: -282.821
where: short stacking energy: -111.849
Base-Backbone interact. energy: -0.497
local terms energy: -125.326716
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -23.567
flat angles P-C4'-P energy: -19.323
tors. eta vs tors. theta energy: -30.591
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -415.853136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.853136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.211068 (E_RNA)
where:
Base-Base interactions energy: -283.283
where: short stacking energy: -119.046
Base-Backbone interact. energy: -3.517
local terms energy: -129.410591
where:
bonds (distance) C4'-P energy: -25.526
bonds (distance) P-C4' energy: -28.626
flat angles C4'-P-C4' energy: -27.330
flat angles P-C4'-P energy: -17.938
tors. eta vs tors. theta energy: -29.992
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -307.830330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.830330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.985535 (E_RNA)
where:
Base-Base interactions energy: -201.451
where: short stacking energy: -94.068
Base-Backbone interact. energy: -0.357
local terms energy: -111.177385
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -26.450
flat angles C4'-P-C4' energy: -23.293
flat angles P-C4'-P energy: -17.588
tors. eta vs tors. theta energy: -18.211
Dist. restrs. and SS energy: 5.155 (S_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: 440
Temperature: 1.221429
Total energy: -295.657092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.657092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.993387 (E_RNA)
where:
Base-Base interactions energy: -192.398
where: short stacking energy: -87.600
Base-Backbone interact. energy: -0.640
local terms energy: -104.955982
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -19.259
flat angles C4'-P-C4' energy: -26.777
flat angles P-C4'-P energy: -12.636
tors. eta vs tors. theta energy: -22.189
Dist. restrs. and SS energy: 2.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -293.709431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.709431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.837248 (E_RNA)
where:
Base-Base interactions energy: -200.180
where: short stacking energy: -86.091
Base-Backbone interact. energy: 1.551
local terms energy: -96.271837
where:
bonds (distance) C4'-P energy: -26.003
bonds (distance) P-C4' energy: -18.921
flat angles C4'-P-C4' energy: -23.866
flat angles P-C4'-P energy: -10.209
tors. eta vs tors. theta energy: -17.272
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -247.228431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.228431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.701320 (E_RNA)
where:
Base-Base interactions energy: -158.042
where: short stacking energy: -66.667
Base-Backbone interact. energy: -1.071
local terms energy: -90.589087
where:
bonds (distance) C4'-P energy: -20.315
bonds (distance) P-C4' energy: -25.167
flat angles C4'-P-C4' energy: -24.155
flat angles P-C4'-P energy: -9.600
tors. eta vs tors. theta energy: -11.353
Dist. restrs. and SS energy: 2.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -460.945548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.945548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.198188 (E_RNA)
where:
Base-Base interactions energy: -318.265
where: short stacking energy: -123.866
Base-Backbone interact. energy: -2.856
local terms energy: -144.126491
where:
bonds (distance) C4'-P energy: -25.632
bonds (distance) P-C4' energy: -33.490
flat angles C4'-P-C4' energy: -26.922
flat angles P-C4'-P energy: -22.909
tors. eta vs tors. theta energy: -35.173
Dist. restrs. and SS energy: 2.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -434.593356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.593356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.173506 (E_RNA)
where:
Base-Base interactions energy: -294.646
where: short stacking energy: -123.767
Base-Backbone interact. energy: -1.030
local terms energy: -141.247591
where:
bonds (distance) C4'-P energy: -30.062
bonds (distance) P-C4' energy: -25.480
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -18.496
tors. eta vs tors. theta energy: -36.487
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -408.494943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.494943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.827038 (E_RNA)
where:
Base-Base interactions energy: -285.116
where: short stacking energy: -113.806
Base-Backbone interact. energy: -0.809
local terms energy: -130.198144
where:
bonds (distance) C4'-P energy: -23.993
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -29.256
flat angles P-C4'-P energy: -17.847
tors. eta vs tors. theta energy: -30.630
Dist. restrs. and SS energy: 7.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -386.174690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.174690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.083888 (E_RNA)
where:
Base-Base interactions energy: -265.151
where: short stacking energy: -105.091
Base-Backbone interact. energy: 2.353
local terms energy: -124.285311
where:
bonds (distance) C4'-P energy: -24.337
bonds (distance) P-C4' energy: -28.491
flat angles C4'-P-C4' energy: -22.022
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -28.194
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -313.075630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.075630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.174262 (E_RNA)
where:
Base-Base interactions energy: -200.311
where: short stacking energy: -89.677
Base-Backbone interact. energy: -0.923
local terms energy: -112.940570
where:
bonds (distance) C4'-P energy: -20.793
bonds (distance) P-C4' energy: -29.907
flat angles C4'-P-C4' energy: -26.249
flat angles P-C4'-P energy: -11.810
tors. eta vs tors. theta energy: -24.181
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -314.802441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.802441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.385523 (E_RNA)
where:
Base-Base interactions energy: -205.954
where: short stacking energy: -94.194
Base-Backbone interact. energy: -0.327
local terms energy: -117.105159
where:
bonds (distance) C4'-P energy: -24.989
bonds (distance) P-C4' energy: -21.768
flat angles C4'-P-C4' energy: -28.189
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -23.186
Dist. restrs. and SS energy: 8.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -292.649186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.649186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.184190 (E_RNA)
where:
Base-Base interactions energy: -193.446
where: short stacking energy: -91.503
Base-Backbone interact. energy: -0.440
local terms energy: -104.463906
where:
bonds (distance) C4'-P energy: -18.042
bonds (distance) P-C4' energy: -25.391
flat angles C4'-P-C4' energy: -21.534
flat angles P-C4'-P energy: -19.881
tors. eta vs tors. theta energy: -19.617
Dist. restrs. and SS energy: 2.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.165 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -262.389269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.389269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.621100 (E_RNA)
where:
Base-Base interactions energy: -168.584
where: short stacking energy: -73.210
Base-Backbone interact. energy: -0.164
local terms energy: -96.355185
where:
bonds (distance) C4'-P energy: -20.826
bonds (distance) P-C4' energy: -25.468
flat angles C4'-P-C4' energy: -19.897
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -15.629
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -459.006910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.006910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.469535 (E_RNA)
where:
Base-Base interactions energy: -322.585
where: short stacking energy: -129.760
Base-Backbone interact. energy: -1.994
local terms energy: -137.562779
where:
bonds (distance) C4'-P energy: -24.175
bonds (distance) P-C4' energy: -28.792
flat angles C4'-P-C4' energy: -27.056
flat angles P-C4'-P energy: -20.593
tors. eta vs tors. theta energy: -36.947
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -444.016822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.016822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.402476 (E_RNA)
where:
Base-Base interactions energy: -297.228
where: short stacking energy: -123.355
Base-Backbone interact. energy: -2.090
local terms energy: -146.085319
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -31.048
flat angles C4'-P-C4' energy: -30.994
flat angles P-C4'-P energy: -22.150
tors. eta vs tors. theta energy: -35.260
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -396.404945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.404945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.226092 (E_RNA)
where:
Base-Base interactions energy: -277.105
where: short stacking energy: -116.905
Base-Backbone interact. energy: 0.163
local terms energy: -126.283712
where:
bonds (distance) C4'-P energy: -19.712
bonds (distance) P-C4' energy: -29.900
flat angles C4'-P-C4' energy: -26.924
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -28.216
Dist. restrs. and SS energy: 6.821 (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: 2
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -378.538762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.538762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.222821 (E_RNA)
where:
Base-Base interactions energy: -252.571
where: short stacking energy: -106.068
Base-Backbone interact. energy: -0.156
local terms energy: -126.496272
where:
bonds (distance) C4'-P energy: -27.726
bonds (distance) P-C4' energy: -28.695
flat angles C4'-P-C4' energy: -26.768
flat angles P-C4'-P energy: -15.253
tors. eta vs tors. theta energy: -28.054
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -323.656540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.656540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.709213 (E_RNA)
where:
Base-Base interactions energy: -205.106
where: short stacking energy: -94.757
Base-Backbone interact. energy: -0.977
local terms energy: -118.626593
where:
bonds (distance) C4'-P energy: -22.253
bonds (distance) P-C4' energy: -29.164
flat angles C4'-P-C4' energy: -27.484
flat angles P-C4'-P energy: -15.139
tors. eta vs tors. theta energy: -24.587
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -311.231369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.231369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.752366 (E_RNA)
where:
Base-Base interactions energy: -202.999
where: short stacking energy: -89.625
Base-Backbone interact. energy: -0.172
local terms energy: -110.581137
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -22.099
flat angles C4'-P-C4' energy: -25.462
flat angles P-C4'-P energy: -15.489
tors. eta vs tors. theta energy: -20.902
Dist. restrs. and SS energy: 2.521 (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: 5
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -287.602533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.602533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.964126 (E_RNA)
where:
Base-Base interactions energy: -199.261
where: short stacking energy: -87.163
Base-Backbone interact. energy: -1.070
local terms energy: -89.632636
where:
bonds (distance) C4'-P energy: -11.736
bonds (distance) P-C4' energy: -23.538
flat angles C4'-P-C4' energy: -23.263
flat angles P-C4'-P energy: -16.927
tors. eta vs tors. theta energy: -14.168
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: 8, replica: 7
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -281.270184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.270184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.465911 (E_RNA)
where:
Base-Base interactions energy: -191.313
where: short stacking energy: -91.134
Base-Backbone interact. energy: -1.409
local terms energy: -92.743633
where:
bonds (distance) C4'-P energy: -23.233
bonds (distance) P-C4' energy: -20.423
flat angles C4'-P-C4' energy: -14.984
flat angles P-C4'-P energy: -13.759
tors. eta vs tors. theta energy: -20.344
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: 1, replica: 4
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -456.511820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.511820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.536999 (E_RNA)
where:
Base-Base interactions energy: -320.196
where: short stacking energy: -132.723
Base-Backbone interact. energy: -1.465
local terms energy: -136.876256
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -24.803
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -35.996
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -428.542889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.542889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.273718 (E_RNA)
where:
Base-Base interactions energy: -294.203
where: short stacking energy: -115.926
Base-Backbone interact. energy: -0.580
local terms energy: -135.490938
where:
bonds (distance) C4'-P energy: -26.961
bonds (distance) P-C4' energy: -21.093
flat angles C4'-P-C4' energy: -26.037
flat angles P-C4'-P energy: -25.172
tors. eta vs tors. theta energy: -36.228
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -414.018480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.018480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.743352 (E_RNA)
where:
Base-Base interactions energy: -282.998
where: short stacking energy: -120.543
Base-Backbone interact. energy: -0.784
local terms energy: -136.960542
where:
bonds (distance) C4'-P energy: -28.725
bonds (distance) P-C4' energy: -26.758
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -17.255
tors. eta vs tors. theta energy: -33.872
Dist. restrs. and SS energy: 6.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -391.672239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.672239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.331130 (E_RNA)
where:
Base-Base interactions energy: -276.521
where: short stacking energy: -119.600
Base-Backbone interact. energy: 1.062
local terms energy: -116.871934
where:
bonds (distance) C4'-P energy: -21.034
bonds (distance) P-C4' energy: -20.649
flat angles C4'-P-C4' energy: -32.921
flat angles P-C4'-P energy: -13.866
tors. eta vs tors. theta energy: -28.402
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -316.545045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.545045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.569664 (E_RNA)
where:
Base-Base interactions energy: -205.902
where: short stacking energy: -92.944
Base-Backbone interact. energy: -0.317
local terms energy: -111.350296
where:
bonds (distance) C4'-P energy: -25.608
bonds (distance) P-C4' energy: -14.055
flat angles C4'-P-C4' energy: -27.562
flat angles P-C4'-P energy: -21.066
tors. eta vs tors. theta energy: -23.059
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -295.500385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.500385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.713124 (E_RNA)
where:
Base-Base interactions energy: -191.260
where: short stacking energy: -74.111
Base-Backbone interact. energy: -1.878
local terms energy: -103.575327
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -18.585
flat angles C4'-P-C4' energy: -27.608
flat angles P-C4'-P energy: -15.827
tors. eta vs tors. theta energy: -17.821
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: 7, replica: 5
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -285.636539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.636539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.666453 (E_RNA)
where:
Base-Base interactions energy: -191.331
where: short stacking energy: -83.925
Base-Backbone interact. energy: -0.553
local terms energy: -98.150287
where:
bonds (distance) C4'-P energy: -22.407
bonds (distance) P-C4' energy: -18.693
flat angles C4'-P-C4' energy: -28.532
flat angles P-C4'-P energy: -11.676
tors. eta vs tors. theta energy: -16.842
Dist. restrs. and SS energy: 3.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -292.674926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.674926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.786523 (E_RNA)
where:
Base-Base interactions energy: -196.935
where: short stacking energy: -94.519
Base-Backbone interact. energy: -0.831
local terms energy: -99.019953
where:
bonds (distance) C4'-P energy: -14.662
bonds (distance) P-C4' energy: -24.886
flat angles C4'-P-C4' energy: -24.234
flat angles P-C4'-P energy: -15.742
tors. eta vs tors. theta energy: -19.496
Dist. restrs. and SS energy: 4.112 (S_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: 444
Temperature: 0.900000
Total energy: -466.979460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.979460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.736561 (E_RNA)
where:
Base-Base interactions energy: -327.986
where: short stacking energy: -134.508
Base-Backbone interact. energy: -2.135
local terms energy: -138.615485
where:
bonds (distance) C4'-P energy: -27.114
bonds (distance) P-C4' energy: -26.778
flat angles C4'-P-C4' energy: -33.347
flat angles P-C4'-P energy: -16.472
tors. eta vs tors. theta energy: -34.905
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: 2, replica: 1
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -427.201055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.201055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.206143 (E_RNA)
where:
Base-Base interactions energy: -290.825
where: short stacking energy: -121.033
Base-Backbone interact. energy: -0.682
local terms energy: -138.698300
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -25.285
flat angles C4'-P-C4' energy: -27.555
flat angles P-C4'-P energy: -21.324
tors. eta vs tors. theta energy: -36.873
Dist. restrs. and SS energy: 3.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -406.772862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.772862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.381294 (E_RNA)
where:
Base-Base interactions energy: -274.968
where: short stacking energy: -118.272
Base-Backbone interact. energy: -2.274
local terms energy: -130.139552
where:
bonds (distance) C4'-P energy: -21.930
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -28.680
flat angles P-C4'-P energy: -19.475
tors. eta vs tors. theta energy: -32.594
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -387.277605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.277605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.859415 (E_RNA)
where:
Base-Base interactions energy: -277.948
where: short stacking energy: -123.798
Base-Backbone interact. energy: -0.526
local terms energy: -117.859020
where:
bonds (distance) C4'-P energy: -23.497
bonds (distance) P-C4' energy: -23.121
flat angles C4'-P-C4' energy: -24.666
flat angles P-C4'-P energy: -16.988
tors. eta vs tors. theta energy: -29.587
Dist. restrs. and SS energy: 8.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -309.082587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.082587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.167615 (E_RNA)
where:
Base-Base interactions energy: -197.385
where: short stacking energy: -87.009
Base-Backbone interact. energy: -0.209
local terms energy: -113.328964
where:
bonds (distance) C4'-P energy: -28.534
bonds (distance) P-C4' energy: -24.447
flat angles C4'-P-C4' energy: -24.375
flat angles P-C4'-P energy: -19.064
tors. eta vs tors. theta energy: -16.910
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -302.204668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.204668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.431840 (E_RNA)
where:
Base-Base interactions energy: -200.352
where: short stacking energy: -88.415
Base-Backbone interact. energy: 2.048
local terms energy: -106.127139
where:
bonds (distance) C4'-P energy: -20.820
bonds (distance) P-C4' energy: -29.756
flat angles C4'-P-C4' energy: -25.426
flat angles P-C4'-P energy: -14.690
tors. eta vs tors. theta energy: -15.435
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -278.964029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.964029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.371639 (E_RNA)
where:
Base-Base interactions energy: -180.547
where: short stacking energy: -75.492
Base-Backbone interact. energy: -1.465
local terms energy: -98.359577
where:
bonds (distance) C4'-P energy: -22.806
bonds (distance) P-C4' energy: -22.587
flat angles C4'-P-C4' energy: -19.856
flat angles P-C4'-P energy: -15.459
tors. eta vs tors. theta energy: -17.651
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -276.010498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.010498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.114828 (E_RNA)
where:
Base-Base interactions energy: -178.013
where: short stacking energy: -81.065
Base-Backbone interact. energy: -0.643
local terms energy: -99.459366
where:
bonds (distance) C4'-P energy: -26.175
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -13.016
flat angles P-C4'-P energy: -16.290
tors. eta vs tors. theta energy: -17.415
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: 1, replica: 4
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -465.026270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.026270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.858261 (E_RNA)
where:
Base-Base interactions energy: -313.394
where: short stacking energy: -126.138
Base-Backbone interact. energy: -1.720
local terms energy: -152.103899
where:
bonds (distance) C4'-P energy: -31.089
bonds (distance) P-C4' energy: -29.513
flat angles C4'-P-C4' energy: -33.067
flat angles P-C4'-P energy: -22.629
tors. eta vs tors. theta energy: -35.805
Dist. restrs. and SS energy: 1.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -404.732939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.732939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.772396 (E_RNA)
where:
Base-Base interactions energy: -272.782
where: short stacking energy: -116.121
Base-Backbone interact. energy: -3.303
local terms energy: -129.764886
where:
bonds (distance) C4'-P energy: -21.668
bonds (distance) P-C4' energy: -25.737
flat angles C4'-P-C4' energy: -32.320
flat angles P-C4'-P energy: -20.777
tors. eta vs tors. theta energy: -29.263
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -416.812415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.812415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.804273 (E_RNA)
where:
Base-Base interactions energy: -294.831
where: short stacking energy: -116.573
Base-Backbone interact. energy: 0.854
local terms energy: -125.827418
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -24.474
flat angles C4'-P-C4' energy: -24.944
flat angles P-C4'-P energy: -18.034
tors. eta vs tors. theta energy: -31.513
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: 3
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -392.515325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.515325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.967848 (E_RNA)
where:
Base-Base interactions energy: -275.414
where: short stacking energy: -111.296
Base-Backbone interact. energy: 0.898
local terms energy: -125.451858
where:
bonds (distance) C4'-P energy: -28.388
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -29.953
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -18.563
Dist. restrs. and SS energy: 7.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -328.850708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.850708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.821397 (E_RNA)
where:
Base-Base interactions energy: -225.676
where: short stacking energy: -97.283
Base-Backbone interact. energy: -0.995
local terms energy: -103.149519
where:
bonds (distance) C4'-P energy: -22.473
bonds (distance) P-C4' energy: -23.404
flat angles C4'-P-C4' energy: -22.156
flat angles P-C4'-P energy: -16.020
tors. eta vs tors. theta energy: -19.096
Dist. restrs. and SS energy: 0.971 (S_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: -316.539747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.539747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.631921 (E_RNA)
where:
Base-Base interactions energy: -217.633
where: short stacking energy: -98.295
Base-Backbone interact. energy: -0.249
local terms energy: -101.011404
where:
bonds (distance) C4'-P energy: -19.527
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -18.352
flat angles P-C4'-P energy: -9.703
tors. eta vs tors. theta energy: -26.909
Dist. restrs. and SS energy: 2.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -302.119941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.119941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.375304 (E_RNA)
where:
Base-Base interactions energy: -212.245
where: short stacking energy: -91.656
Base-Backbone interact. energy: -1.098
local terms energy: -91.032260
where:
bonds (distance) C4'-P energy: -21.950
bonds (distance) P-C4' energy: -22.687
flat angles C4'-P-C4' energy: -21.294
flat angles P-C4'-P energy: -6.476
tors. eta vs tors. theta energy: -18.625
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -258.165560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.165560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.792457 (E_RNA)
where:
Base-Base interactions energy: -170.015
where: short stacking energy: -66.163
Base-Backbone interact. energy: 1.276
local terms energy: -92.053915
where:
bonds (distance) C4'-P energy: -22.749
bonds (distance) P-C4' energy: -22.932
flat angles C4'-P-C4' energy: -31.742
flat angles P-C4'-P energy: -10.849
tors. eta vs tors. theta energy: -3.782
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -454.101609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.101609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.019621 (E_RNA)
where:
Base-Base interactions energy: -311.074
where: short stacking energy: -123.088
Base-Backbone interact. energy: -2.231
local terms energy: -142.714968
where:
bonds (distance) C4'-P energy: -26.928
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -33.073
flat angles P-C4'-P energy: -16.850
tors. eta vs tors. theta energy: -37.663
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: 2, replica: 2
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -398.485892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.485892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.116870 (E_RNA)
where:
Base-Base interactions energy: -270.427
where: short stacking energy: -112.007
Base-Backbone interact. energy: -3.428
local terms energy: -126.600979
where:
bonds (distance) C4'-P energy: -24.679
bonds (distance) P-C4' energy: -26.512
flat angles C4'-P-C4' energy: -24.348
flat angles P-C4'-P energy: -18.748
tors. eta vs tors. theta energy: -32.314
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -422.226271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.226271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.816767 (E_RNA)
where:
Base-Base interactions energy: -294.281
where: short stacking energy: -123.865
Base-Backbone interact. energy: -0.650
local terms energy: -129.885000
where:
bonds (distance) C4'-P energy: -18.951
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -28.832
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -33.810
Dist. restrs. and SS energy: 2.590 (S_DIST_RNA)
chem. 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: -375.114726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.114726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.835546 (E_RNA)
where:
Base-Base interactions energy: -262.819
where: short stacking energy: -106.731
Base-Backbone interact. energy: -0.283
local terms energy: -119.733117
where:
bonds (distance) C4'-P energy: -24.503
bonds (distance) P-C4' energy: -24.458
flat angles C4'-P-C4' energy: -26.041
flat angles P-C4'-P energy: -17.216
tors. eta vs tors. theta energy: -27.516
Dist. restrs. and SS energy: 7.721 (S_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: 446
Temperature: 1.157143
Total energy: -310.811808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.811808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.075500 (E_RNA)
where:
Base-Base interactions energy: -192.928
where: short stacking energy: -77.319
Base-Backbone interact. energy: -0.178
local terms energy: -118.968904
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -32.110
flat angles C4'-P-C4' energy: -28.803
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -13.852
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: 6, replica: 5
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -279.692943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.692943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.831386 (E_RNA)
where:
Base-Base interactions energy: -185.254
where: short stacking energy: -70.635
Base-Backbone interact. energy: -2.566
local terms energy: -96.288892
where:
bonds (distance) C4'-P energy: -21.260
bonds (distance) P-C4' energy: -24.220
flat angles C4'-P-C4' energy: -24.804
flat angles P-C4'-P energy: -13.066
tors. eta vs tors. theta energy: -12.939
Dist. restrs. and SS energy: 3.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -300.479822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.479822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.237131 (E_RNA)
where:
Base-Base interactions energy: -193.250
where: short stacking energy: -85.689
Base-Backbone interact. energy: -0.752
local terms energy: -110.234870
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -26.168
flat angles C4'-P-C4' energy: -20.051
flat angles P-C4'-P energy: -15.918
tors. eta vs tors. theta energy: -22.368
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: 8
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -271.544254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.544254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.487783 (E_RNA)
where:
Base-Base interactions energy: -182.899
where: short stacking energy: -80.136
Base-Backbone interact. energy: -0.962
local terms energy: -96.591149
where:
bonds (distance) C4'-P energy: -20.659
bonds (distance) P-C4' energy: -27.061
flat angles C4'-P-C4' energy: -20.365
flat angles P-C4'-P energy: -15.690
tors. eta vs tors. theta energy: -12.816
Dist. restrs. and SS energy: 5.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.965 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -462.681054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.681054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.188797 (E_RNA)
where:
Base-Base interactions energy: -320.004
where: short stacking energy: -129.459
Base-Backbone interact. energy: -3.351
local terms energy: -140.833782
where:
bonds (distance) C4'-P energy: -22.793
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -23.034
tors. eta vs tors. theta energy: -38.153
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: 447
Temperature: 0.964286
Total energy: -425.669248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.669248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.716796 (E_RNA)
where:
Base-Base interactions energy: -301.560
where: short stacking energy: -127.562
Base-Backbone interact. energy: 1.374
local terms energy: -127.530957
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -25.003
flat angles P-C4'-P energy: -15.060
tors. eta vs tors. theta energy: -31.287
Dist. restrs. and SS energy: 2.048 (S_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: 447
Temperature: 1.028571
Total energy: -401.362003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.362003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.134343 (E_RNA)
where:
Base-Base interactions energy: -276.272
where: short stacking energy: -117.630
Base-Backbone interact. energy: 0.634
local terms energy: -127.496453
where:
bonds (distance) C4'-P energy: -26.431
bonds (distance) P-C4' energy: -24.421
flat angles C4'-P-C4' energy: -27.295
flat angles P-C4'-P energy: -19.969
tors. eta vs tors. theta energy: -29.380
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -386.261844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.261844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.057828 (E_RNA)
where:
Base-Base interactions energy: -272.047
where: short stacking energy: -112.960
Base-Backbone interact. energy: -1.023
local terms energy: -124.987591
where:
bonds (distance) C4'-P energy: -23.967
bonds (distance) P-C4' energy: -29.359
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -14.531
tors. eta vs tors. theta energy: -26.900
Dist. restrs. and SS energy: 11.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -300.977934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.977934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.960371 (E_RNA)
where:
Base-Base interactions energy: -199.462
where: short stacking energy: -88.920
Base-Backbone interact. energy: -0.970
local terms energy: -104.528670
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -32.320
flat angles C4'-P-C4' energy: -29.456
flat angles P-C4'-P energy: -11.313
tors. eta vs tors. theta energy: -13.983
Dist. restrs. and SS energy: 3.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -299.316076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.316076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.239698 (E_RNA)
where:
Base-Base interactions energy: -193.799
where: short stacking energy: -82.759
Base-Backbone interact. energy: -0.469
local terms energy: -108.971520
where:
bonds (distance) C4'-P energy: -22.956
bonds (distance) P-C4' energy: -22.407
flat angles C4'-P-C4' energy: -26.278
flat angles P-C4'-P energy: -14.418
tors. eta vs tors. theta energy: -22.912
Dist. restrs. and SS energy: 3.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -269.824630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.824630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.043106 (E_RNA)
where:
Base-Base interactions energy: -168.221
where: short stacking energy: -75.981
Base-Backbone interact. energy: -0.793
local terms energy: -104.200461
where:
bonds (distance) C4'-P energy: -22.822
bonds (distance) P-C4' energy: -28.603
flat angles C4'-P-C4' energy: -24.258
flat angles P-C4'-P energy: -16.719
tors. eta vs tors. theta energy: -11.798
Dist. restrs. and SS energy: 3.218 (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: 8
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -277.444065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.444065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.133540 (E_RNA)
where:
Base-Base interactions energy: -184.415
where: short stacking energy: -81.697
Base-Backbone interact. energy: -0.337
local terms energy: -97.397864
where:
bonds (distance) C4'-P energy: -21.246
bonds (distance) P-C4' energy: -29.357
flat angles C4'-P-C4' energy: -24.306
flat angles P-C4'-P energy: -10.068
tors. eta vs tors. theta energy: -12.421
Dist. restrs. and SS energy: 3.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -461.814827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.814827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.108458 (E_RNA)
where:
Base-Base interactions energy: -326.494
where: short stacking energy: -141.658
Base-Backbone interact. energy: -0.931
local terms energy: -135.973965
where:
bonds (distance) C4'-P energy: -26.079
bonds (distance) P-C4' energy: -28.999
flat angles C4'-P-C4' energy: -25.307
flat angles P-C4'-P energy: -19.139
tors. eta vs tors. theta energy: -36.449
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: 2, replica: 1
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -427.166727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.166727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.740900 (E_RNA)
where:
Base-Base interactions energy: -302.219
where: short stacking energy: -130.756
Base-Backbone interact. energy: -0.411
local terms energy: -127.110836
where:
bonds (distance) C4'-P energy: -28.706
bonds (distance) P-C4' energy: -26.165
flat angles C4'-P-C4' energy: -23.755
flat angles P-C4'-P energy: -13.999
tors. eta vs tors. theta energy: -34.486
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: 3, replica: 3
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -403.261998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.261998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.949026 (E_RNA)
where:
Base-Base interactions energy: -277.718
where: short stacking energy: -121.905
Base-Backbone interact. energy: -0.204
local terms energy: -131.027720
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -26.187
flat angles C4'-P-C4' energy: -27.820
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -30.317
Dist. restrs. and SS energy: 5.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -376.632793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.632793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.914104 (E_RNA)
where:
Base-Base interactions energy: -268.694
where: short stacking energy: -114.362
Base-Backbone interact. energy: -0.568
local terms energy: -111.651941
where:
bonds (distance) C4'-P energy: -18.931
bonds (distance) P-C4' energy: -25.017
flat angles C4'-P-C4' energy: -25.544
flat angles P-C4'-P energy: -17.734
tors. eta vs tors. theta energy: -24.425
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: 5, replica: 6
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -300.855573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.855573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.361323 (E_RNA)
where:
Base-Base interactions energy: -217.078
where: short stacking energy: -93.605
Base-Backbone interact. energy: 1.098
local terms energy: -92.381057
where:
bonds (distance) C4'-P energy: -20.985
bonds (distance) P-C4' energy: -15.479
flat angles C4'-P-C4' energy: -25.016
flat angles P-C4'-P energy: -13.690
tors. eta vs tors. theta energy: -17.212
Dist. restrs. and SS energy: 7.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -307.425278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.425278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.205755 (E_RNA)
where:
Base-Base interactions energy: -200.718
where: short stacking energy: -68.615
Base-Backbone interact. energy: -0.243
local terms energy: -108.244948
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -29.899
flat angles C4'-P-C4' energy: -22.990
flat angles P-C4'-P energy: -10.156
tors. eta vs tors. theta energy: -17.425
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: 7, replica: 8
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -281.197135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.197135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.477865 (E_RNA)
where:
Base-Base interactions energy: -184.053
where: short stacking energy: -76.329
Base-Backbone interact. energy: 0.031
local terms energy: -103.013876
where:
bonds (distance) C4'-P energy: -21.417
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -22.712
flat angles P-C4'-P energy: -12.946
tors. eta vs tors. theta energy: -14.689
Dist. restrs. and SS energy: 5.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -248.320179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.320179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.204205 (E_RNA)
where:
Base-Base interactions energy: -170.248
where: short stacking energy: -67.340
Base-Backbone interact. energy: -1.034
local terms energy: -83.922040
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -16.805
flat angles C4'-P-C4' energy: -27.622
flat angles P-C4'-P energy: -14.226
tors. eta vs tors. theta energy: 0.374
Dist. restrs. and SS energy: 6.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -464.359933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.359933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.005834 (E_RNA)
where:
Base-Base interactions energy: -328.649
where: short stacking energy: -137.768
Base-Backbone interact. energy: -0.881
local terms energy: -136.708620
where:
bonds (distance) C4'-P energy: -29.664
bonds (distance) P-C4' energy: -24.364
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -15.090
tors. eta vs tors. theta energy: -38.668
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -428.236907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.236907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.829628 (E_RNA)
where:
Base-Base interactions energy: -303.202
where: short stacking energy: -128.162
Base-Backbone interact. energy: 0.134
local terms energy: -127.761015
where:
bonds (distance) C4'-P energy: -16.683
bonds (distance) P-C4' energy: -27.737
flat angles C4'-P-C4' energy: -28.520
flat angles P-C4'-P energy: -21.894
tors. eta vs tors. theta energy: -32.928
Dist. restrs. and SS energy: 2.593 (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: 3
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -397.020273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.020273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.293406 (E_RNA)
where:
Base-Base interactions energy: -274.603
where: short stacking energy: -111.622
Base-Backbone interact. energy: -0.646
local terms energy: -125.044863
where:
bonds (distance) C4'-P energy: -25.286
bonds (distance) P-C4' energy: -23.546
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -21.150
tors. eta vs tors. theta energy: -27.591
Dist. restrs. and SS energy: 3.273 (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: 2
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -359.154004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.154004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.914028 (E_RNA)
where:
Base-Base interactions energy: -252.545
where: short stacking energy: -98.246
Base-Backbone interact. energy: -0.031
local terms energy: -111.337419
where:
bonds (distance) C4'-P energy: -24.290
bonds (distance) P-C4' energy: -18.647
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -18.546
tors. eta vs tors. theta energy: -20.093
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: 5, replica: 6
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -303.769982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.769982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.666510 (E_RNA)
where:
Base-Base interactions energy: -213.805
where: short stacking energy: -103.156
Base-Backbone interact. energy: -0.298
local terms energy: -95.563061
where:
bonds (distance) C4'-P energy: -22.612
bonds (distance) P-C4' energy: -14.227
flat angles C4'-P-C4' energy: -26.799
flat angles P-C4'-P energy: -19.295
tors. eta vs tors. theta energy: -12.629
Dist. restrs. and SS energy: 5.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -297.138261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.138261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.580534 (E_RNA)
where:
Base-Base interactions energy: -184.728
where: short stacking energy: -79.200
Base-Backbone interact. energy: -0.227
local terms energy: -116.072340
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -29.005
flat angles C4'-P-C4' energy: -26.941
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -18.348
Dist. restrs. and SS energy: 2.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -304.890419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.890419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.763526 (E_RNA)
where:
Base-Base interactions energy: -214.825
where: short stacking energy: -84.589
Base-Backbone interact. energy: -1.054
local terms energy: -89.884616
where:
bonds (distance) C4'-P energy: -19.589
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -17.240
flat angles P-C4'-P energy: -15.705
tors. eta vs tors. theta energy: -19.641
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: 8, replica: 5
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -228.384837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.384837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.714937 (E_RNA)
where:
Base-Base interactions energy: -144.889
where: short stacking energy: -63.394
Base-Backbone interact. energy: -0.557
local terms energy: -90.410828
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -22.992
flat angles C4'-P-C4' energy: -26.190
flat angles P-C4'-P energy: -9.979
tors. eta vs tors. theta energy: -4.542
Dist. restrs. and SS energy: 7.330 (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: 4
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -480.417317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.417317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.412360 (E_RNA)
where:
Base-Base interactions energy: -337.521
where: short stacking energy: -144.212
Base-Backbone interact. energy: -1.600
local terms energy: -143.512189
where:
bonds (distance) C4'-P energy: -25.867
bonds (distance) P-C4' energy: -26.651
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -22.606
tors. eta vs tors. theta energy: -40.158
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -425.452552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.452552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.378646 (E_RNA)
where:
Base-Base interactions energy: -288.546
where: short stacking energy: -124.096
Base-Backbone interact. energy: -0.389
local terms energy: -141.444138
where:
bonds (distance) C4'-P energy: -30.247
bonds (distance) P-C4' energy: -26.448
flat angles C4'-P-C4' energy: -26.810
flat angles P-C4'-P energy: -23.166
tors. eta vs tors. theta energy: -34.773
Dist. restrs. and SS energy: 4.926 (S_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: -380.712662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.712662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.690609 (E_RNA)
where:
Base-Base interactions energy: -259.811
where: short stacking energy: -111.171
Base-Backbone interact. energy: -0.559
local terms energy: -124.321009
where:
bonds (distance) C4'-P energy: -25.694
bonds (distance) P-C4' energy: -29.574
flat angles C4'-P-C4' energy: -29.775
flat angles P-C4'-P energy: -14.670
tors. eta vs tors. theta energy: -24.607
Dist. restrs. and SS energy: 3.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -392.310722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.310722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.677199 (E_RNA)
where:
Base-Base interactions energy: -273.432
where: short stacking energy: -112.541
Base-Backbone interact. energy: -0.308
local terms energy: -127.665757
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -23.988
flat angles C4'-P-C4' energy: -28.437
flat angles P-C4'-P energy: -17.613
tors. eta vs tors. theta energy: -31.655
Dist. restrs. and SS energy: 8.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -294.345664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.345664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.692109 (E_RNA)
where:
Base-Base interactions energy: -188.441
where: short stacking energy: -81.366
Base-Backbone interact. energy: -0.050
local terms energy: -108.749765
where:
bonds (distance) C4'-P energy: -22.101
bonds (distance) P-C4' energy: -25.493
flat angles C4'-P-C4' energy: -26.178
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -12.107
Dist. restrs. and SS energy: 2.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -298.749848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.749848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.186246 (E_RNA)
where:
Base-Base interactions energy: -202.591
where: short stacking energy: -85.401
Base-Backbone interact. energy: -1.632
local terms energy: -95.223140
where:
bonds (distance) C4'-P energy: -14.288
bonds (distance) P-C4' energy: -23.690
flat angles C4'-P-C4' energy: -19.755
flat angles P-C4'-P energy: -14.434
tors. eta vs tors. theta energy: -23.056
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -294.202058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.202058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.924492 (E_RNA)
where:
Base-Base interactions energy: -204.639
where: short stacking energy: -74.401
Base-Backbone interact. energy: 0.374
local terms energy: -96.659269
where:
bonds (distance) C4'-P energy: -17.468
bonds (distance) P-C4' energy: -24.037
flat angles C4'-P-C4' energy: -23.459
flat angles P-C4'-P energy: -15.953
tors. eta vs tors. theta energy: -15.743
Dist. restrs. and SS energy: 6.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -277.070324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.070324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.226421 (E_RNA)
where:
Base-Base interactions energy: -179.217
where: short stacking energy: -77.850
Base-Backbone interact. energy: -0.303
local terms energy: -99.706328
where:
bonds (distance) C4'-P energy: -20.669
bonds (distance) P-C4' energy: -24.110
flat angles C4'-P-C4' energy: -15.862
flat angles P-C4'-P energy: -18.816
tors. eta vs tors. theta energy: -20.249
Dist. restrs. and SS energy: 2.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -467.483843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.483843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.062355 (E_RNA)
where:
Base-Base interactions energy: -320.873
where: short stacking energy: -132.019
Base-Backbone interact. energy: -1.949
local terms energy: -147.131220
where:
bonds (distance) C4'-P energy: -30.558
bonds (distance) P-C4' energy: -26.438
flat angles C4'-P-C4' energy: -33.050
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -35.836
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -441.035807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.035807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.114409 (E_RNA)
where:
Base-Base interactions energy: -307.337
where: short stacking energy: -130.505
Base-Backbone interact. energy: -0.412
local terms energy: -135.365276
where:
bonds (distance) C4'-P energy: -25.065
bonds (distance) P-C4' energy: -32.073
flat angles C4'-P-C4' energy: -22.178
flat angles P-C4'-P energy: -19.996
tors. eta vs tors. theta energy: -36.054
Dist. restrs. and SS energy: 2.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -386.849803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.849803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.339456 (E_RNA)
where:
Base-Base interactions energy: -260.401
where: short stacking energy: -113.059
Base-Backbone interact. energy: 0.250
local terms energy: -130.188761
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -27.879
flat angles C4'-P-C4' energy: -24.945
flat angles P-C4'-P energy: -19.500
tors. eta vs tors. theta energy: -29.855
Dist. restrs. and SS energy: 3.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -392.009309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.009309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.659389 (E_RNA)
where:
Base-Base interactions energy: -275.697
where: short stacking energy: -117.648
Base-Backbone interact. energy: -0.692
local terms energy: -119.269598
where:
bonds (distance) C4'-P energy: -27.193
bonds (distance) P-C4' energy: -18.891
flat angles C4'-P-C4' energy: -24.134
flat angles P-C4'-P energy: -21.295
tors. eta vs tors. theta energy: -27.756
Dist. restrs. and SS energy: 3.650 (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: 451
Temperature: 1.157143
Total energy: -297.839330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.839330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.191427 (E_RNA)
where:
Base-Base interactions energy: -204.400
where: short stacking energy: -87.739
Base-Backbone interact. energy: -0.229
local terms energy: -94.562636
where:
bonds (distance) C4'-P energy: -23.506
bonds (distance) P-C4' energy: -26.779
flat angles C4'-P-C4' energy: -21.371
flat angles P-C4'-P energy: -11.561
tors. eta vs tors. theta energy: -11.346
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -299.298102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.298102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.253818 (E_RNA)
where:
Base-Base interactions energy: -192.926
where: short stacking energy: -83.059
Base-Backbone interact. energy: -0.533
local terms energy: -111.794003
where:
bonds (distance) C4'-P energy: -22.646
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -15.608
tors. eta vs tors. theta energy: -20.478
Dist. restrs. and SS energy: 5.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -291.517718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.517718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.707832 (E_RNA)
where:
Base-Base interactions energy: -199.765
where: short stacking energy: -91.665
Base-Backbone interact. energy: -0.271
local terms energy: -97.672110
where:
bonds (distance) C4'-P energy: -13.772
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -23.597
flat angles P-C4'-P energy: -19.354
tors. eta vs tors. theta energy: -22.739
Dist. restrs. and SS energy: 6.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -273.766159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.766159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.506889 (E_RNA)
where:
Base-Base interactions energy: -177.472
where: short stacking energy: -76.158
Base-Backbone interact. energy: 1.919
local terms energy: -100.953548
where:
bonds (distance) C4'-P energy: -25.971
bonds (distance) P-C4' energy: -23.281
flat angles C4'-P-C4' energy: -19.921
flat angles P-C4'-P energy: -19.297
tors. eta vs tors. theta energy: -12.484
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: 1, replica: 4
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -465.320537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.320537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.858805 (E_RNA)
where:
Base-Base interactions energy: -315.435
where: short stacking energy: -137.525
Base-Backbone interact. energy: -1.849
local terms energy: -149.574063
where:
bonds (distance) C4'-P energy: -26.557
bonds (distance) P-C4' energy: -32.325
flat angles C4'-P-C4' energy: -31.607
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -37.053
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -436.399782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.399782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.703611 (E_RNA)
where:
Base-Base interactions energy: -296.202
where: short stacking energy: -121.986
Base-Backbone interact. energy: -2.456
local terms energy: -140.045649
where:
bonds (distance) C4'-P energy: -26.390
bonds (distance) P-C4' energy: -26.857
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -21.255
tors. eta vs tors. theta energy: -38.953
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -400.512756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.512756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.423864 (E_RNA)
where:
Base-Base interactions energy: -272.837
where: short stacking energy: -109.999
Base-Backbone interact. energy: 0.047
local terms energy: -131.633857
where:
bonds (distance) C4'-P energy: -24.001
bonds (distance) P-C4' energy: -30.443
flat angles C4'-P-C4' energy: -29.675
flat angles P-C4'-P energy: -20.539
tors. eta vs tors. theta energy: -26.975
Dist. restrs. and SS energy: 3.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -370.620690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.620690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.620664 (E_RNA)
where:
Base-Base interactions energy: -249.313
where: short stacking energy: -98.346
Base-Backbone interact. energy: -2.082
local terms energy: -121.226223
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -23.118
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -25.485
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: 5, replica: 7
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -316.849851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.849851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.921237 (E_RNA)
where:
Base-Base interactions energy: -199.984
where: short stacking energy: -79.709
Base-Backbone interact. energy: -2.180
local terms energy: -114.757867
where:
bonds (distance) C4'-P energy: -26.219
bonds (distance) P-C4' energy: -28.779
flat angles C4'-P-C4' energy: -23.573
flat angles P-C4'-P energy: -17.507
tors. eta vs tors. theta energy: -18.680
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: 6, replica: 8
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -282.590934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.590934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.953580 (E_RNA)
where:
Base-Base interactions energy: -184.436
where: short stacking energy: -79.784
Base-Backbone interact. energy: -0.160
local terms energy: -101.314810
where:
bonds (distance) C4'-P energy: -19.955
bonds (distance) P-C4' energy: -30.787
flat angles C4'-P-C4' energy: -22.753
flat angles P-C4'-P energy: -15.664
tors. eta vs tors. theta energy: -12.156
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -292.836738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.836738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.185256 (E_RNA)
where:
Base-Base interactions energy: -186.702
where: short stacking energy: -73.633
Base-Backbone interact. energy: -0.581
local terms energy: -111.901625
where:
bonds (distance) C4'-P energy: -27.457
bonds (distance) P-C4' energy: -29.220
flat angles C4'-P-C4' energy: -25.224
flat angles P-C4'-P energy: -12.363
tors. eta vs tors. theta energy: -17.638
Dist. restrs. and SS energy: 6.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -275.442789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.442789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.999946 (E_RNA)
where:
Base-Base interactions energy: -181.910
where: short stacking energy: -79.737
Base-Backbone interact. energy: -0.232
local terms energy: -97.420836
where:
bonds (distance) C4'-P energy: -20.476
bonds (distance) P-C4' energy: -27.293
flat angles C4'-P-C4' energy: -20.458
flat angles P-C4'-P energy: -12.426
tors. eta vs tors. theta energy: -16.767
Dist. restrs. and SS energy: 2.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -451.142644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.142644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.546288 (E_RNA)
where:
Base-Base interactions energy: -323.285
where: short stacking energy: -132.629
Base-Backbone interact. energy: -0.846
local terms energy: -128.414631
where:
bonds (distance) C4'-P energy: -26.194
bonds (distance) P-C4' energy: -25.739
flat angles C4'-P-C4' energy: -29.181
flat angles P-C4'-P energy: -13.977
tors. eta vs tors. theta energy: -33.323
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: 1
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -436.746793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.746793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.526840 (E_RNA)
where:
Base-Base interactions energy: -298.228
where: short stacking energy: -124.328
Base-Backbone interact. energy: -1.361
local terms energy: -138.938123
where:
bonds (distance) C4'-P energy: -25.710
bonds (distance) P-C4' energy: -30.934
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -30.585
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: 3, replica: 3
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -404.599414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.599414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.252031 (E_RNA)
where:
Base-Base interactions energy: -278.076
where: short stacking energy: -110.242
Base-Backbone interact. energy: 1.021
local terms energy: -129.196627
where:
bonds (distance) C4'-P energy: -21.747
bonds (distance) P-C4' energy: -30.074
flat angles C4'-P-C4' energy: -31.126
flat angles P-C4'-P energy: -17.003
tors. eta vs tors. theta energy: -29.246
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: 4, replica: 2
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -382.566570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.566570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.078049 (E_RNA)
where:
Base-Base interactions energy: -268.531
where: short stacking energy: -114.649
Base-Backbone interact. energy: -0.071
local terms energy: -116.476450
where:
bonds (distance) C4'-P energy: -19.641
bonds (distance) P-C4' energy: -22.480
flat angles C4'-P-C4' energy: -25.342
flat angles P-C4'-P energy: -21.752
tors. eta vs tors. theta energy: -27.262
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: 5, replica: 7
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -308.703950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.703950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.931937 (E_RNA)
where:
Base-Base interactions energy: -205.166
where: short stacking energy: -87.897
Base-Backbone interact. energy: -0.798
local terms energy: -103.967808
where:
bonds (distance) C4'-P energy: -23.901
bonds (distance) P-C4' energy: -23.528
flat angles C4'-P-C4' energy: -25.076
flat angles P-C4'-P energy: -13.921
tors. eta vs tors. theta energy: -17.542
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -285.836288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.836288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.686421 (E_RNA)
where:
Base-Base interactions energy: -201.736
where: short stacking energy: -72.477
Base-Backbone interact. energy: 0.036
local terms energy: -86.985786
where:
bonds (distance) C4'-P energy: -20.002
bonds (distance) P-C4' energy: -22.455
flat angles C4'-P-C4' energy: -20.014
flat angles P-C4'-P energy: -10.527
tors. eta vs tors. theta energy: -13.988
Dist. restrs. and SS energy: 2.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -276.380142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.380142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.572485 (E_RNA)
where:
Base-Base interactions energy: -187.337
where: short stacking energy: -85.925
Base-Backbone interact. energy: -0.379
local terms energy: -90.266929
where:
bonds (distance) C4'-P energy: -16.349
bonds (distance) P-C4' energy: -14.038
flat angles C4'-P-C4' energy: -24.711
flat angles P-C4'-P energy: -21.798
tors. eta vs tors. theta energy: -13.371
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -284.968395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.968395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.499681 (E_RNA)
where:
Base-Base interactions energy: -198.786
where: short stacking energy: -86.819
Base-Backbone interact. energy: -0.684
local terms energy: -87.029257
where:
bonds (distance) C4'-P energy: -23.187
bonds (distance) P-C4' energy: -14.705
flat angles C4'-P-C4' energy: -17.858
flat angles P-C4'-P energy: -18.780
tors. eta vs tors. theta energy: -12.499
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: 1, replica: 4
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -445.540336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.540336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.928433 (E_RNA)
where:
Base-Base interactions energy: -314.743
where: short stacking energy: -131.326
Base-Backbone interact. energy: -0.894
local terms energy: -131.291865
where:
bonds (distance) C4'-P energy: -21.475
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -25.187
flat angles P-C4'-P energy: -20.756
tors. eta vs tors. theta energy: -34.483
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -426.457949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.457949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.531627 (E_RNA)
where:
Base-Base interactions energy: -286.296
where: short stacking energy: -122.727
Base-Backbone interact. energy: 0.055
local terms energy: -142.290789
where:
bonds (distance) C4'-P energy: -27.502
bonds (distance) P-C4' energy: -31.696
flat angles C4'-P-C4' energy: -28.456
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -33.842
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: 3, replica: 3
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -401.714996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.714996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.987445 (E_RNA)
where:
Base-Base interactions energy: -278.149
where: short stacking energy: -116.763
Base-Backbone interact. energy: -1.802
local terms energy: -125.036505
where:
bonds (distance) C4'-P energy: -27.479
bonds (distance) P-C4' energy: -27.899
flat angles C4'-P-C4' energy: -27.929
flat angles P-C4'-P energy: -17.093
tors. eta vs tors. theta energy: -24.637
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: 4, replica: 2
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -380.384418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.384418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.213136 (E_RNA)
where:
Base-Base interactions energy: -256.881
where: short stacking energy: -106.052
Base-Backbone interact. energy: 0.017
local terms energy: -125.776232
where:
bonds (distance) C4'-P energy: -26.601
bonds (distance) P-C4' energy: -28.032
flat angles C4'-P-C4' energy: -21.380
flat angles P-C4'-P energy: -24.519
tors. eta vs tors. theta energy: -25.244
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -331.401311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.401311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.343052 (E_RNA)
where:
Base-Base interactions energy: -221.486
where: short stacking energy: -93.503
Base-Backbone interact. energy: -0.613
local terms energy: -110.243551
where:
bonds (distance) C4'-P energy: -25.478
bonds (distance) P-C4' energy: -27.967
flat angles C4'-P-C4' energy: -26.895
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -15.536
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -300.338669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.338669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.331139 (E_RNA)
where:
Base-Base interactions energy: -194.675
where: short stacking energy: -88.867
Base-Backbone interact. energy: 0.472
local terms energy: -110.613120
where:
bonds (distance) C4'-P energy: -22.933
bonds (distance) P-C4' energy: -26.039
flat angles C4'-P-C4' energy: -20.336
flat angles P-C4'-P energy: -16.975
tors. eta vs tors. theta energy: -24.330
Dist. restrs. and SS energy: 3.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -273.969327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.969327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.224254 (E_RNA)
where:
Base-Base interactions energy: -185.018
where: short stacking energy: -79.110
Base-Backbone interact. energy: 0.649
local terms energy: -91.855083
where:
bonds (distance) C4'-P energy: -22.940
bonds (distance) P-C4' energy: -21.872
flat angles C4'-P-C4' energy: -17.893
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -9.911
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -272.957392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.957392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.037483 (E_RNA)
where:
Base-Base interactions energy: -170.183
where: short stacking energy: -71.676
Base-Backbone interact. energy: 0.041
local terms energy: -105.895892
where:
bonds (distance) C4'-P energy: -21.670
bonds (distance) P-C4' energy: -23.704
flat angles C4'-P-C4' energy: -27.424
flat angles P-C4'-P energy: -20.951
tors. eta vs tors. theta energy: -12.147
Dist. restrs. and SS energy: 3.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -450.871151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.871151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.467692 (E_RNA)
where:
Base-Base interactions energy: -310.601
where: short stacking energy: -129.154
Base-Backbone interact. energy: -0.805
local terms energy: -141.127389
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -29.450
flat angles C4'-P-C4' energy: -31.031
flat angles P-C4'-P energy: -20.519
tors. eta vs tors. theta energy: -37.247
Dist. restrs. and SS energy: 1.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -415.171033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.171033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.764313 (E_RNA)
where:
Base-Base interactions energy: -285.911
where: short stacking energy: -114.197
Base-Backbone interact. energy: -0.735
local terms energy: -131.119211
where:
bonds (distance) C4'-P energy: -26.210
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -26.933
flat angles P-C4'-P energy: -20.399
tors. eta vs tors. theta energy: -28.282
Dist. restrs. and SS energy: 2.593 (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: 1
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -430.112014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.112014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.357792 (E_RNA)
where:
Base-Base interactions energy: -294.094
where: short stacking energy: -131.580
Base-Backbone interact. energy: -0.990
local terms energy: -137.274037
where:
bonds (distance) C4'-P energy: -26.311
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -28.652
flat angles P-C4'-P energy: -19.392
tors. eta vs tors. theta energy: -35.335
Dist. restrs. and SS energy: 2.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -371.843863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.843863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.237306 (E_RNA)
where:
Base-Base interactions energy: -263.586
where: short stacking energy: -114.767
Base-Backbone interact. energy: 1.147
local terms energy: -111.379443
where:
bonds (distance) C4'-P energy: -27.090
bonds (distance) P-C4' energy: -21.282
flat angles C4'-P-C4' energy: -20.760
flat angles P-C4'-P energy: -15.131
tors. eta vs tors. theta energy: -27.117
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -328.964430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.964430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.750686 (E_RNA)
where:
Base-Base interactions energy: -212.248
where: short stacking energy: -94.978
Base-Backbone interact. energy: -1.154
local terms energy: -120.348837
where:
bonds (distance) C4'-P energy: -28.953
bonds (distance) P-C4' energy: -23.464
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -14.938
tors. eta vs tors. theta energy: -23.155
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: 6
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -303.558120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.558120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.883775 (E_RNA)
where:
Base-Base interactions energy: -197.897
where: short stacking energy: -84.286
Base-Backbone interact. energy: -0.689
local terms energy: -109.297124
where:
bonds (distance) C4'-P energy: -26.712
bonds (distance) P-C4' energy: -25.079
flat angles C4'-P-C4' energy: -26.462
flat angles P-C4'-P energy: -12.654
tors. eta vs tors. theta energy: -18.390
Dist. restrs. and SS energy: 4.326 (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: 5
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -270.739981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.739981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.574410 (E_RNA)
where:
Base-Base interactions energy: -187.998
where: short stacking energy: -78.876
Base-Backbone interact. energy: -0.063
local terms energy: -90.366608
where:
bonds (distance) C4'-P energy: -19.720
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -21.533
flat angles P-C4'-P energy: -11.420
tors. eta vs tors. theta energy: -10.782
Dist. restrs. and SS energy: 6.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -269.735179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.735179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.675439 (E_RNA)
where:
Base-Base interactions energy: -172.249
where: short stacking energy: -73.918
Base-Backbone interact. energy: -0.132
local terms energy: -98.384118
where:
bonds (distance) C4'-P energy: -13.250
bonds (distance) P-C4' energy: -30.015
flat angles C4'-P-C4' energy: -20.983
flat angles P-C4'-P energy: -16.834
tors. eta vs tors. theta energy: -17.302
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -455.303810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.303810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.874361 (E_RNA)
where:
Base-Base interactions energy: -312.746
where: short stacking energy: -128.578
Base-Backbone interact. energy: -0.342
local terms energy: -143.786093
where:
bonds (distance) C4'-P energy: -31.597
bonds (distance) P-C4' energy: -32.495
flat angles C4'-P-C4' energy: -28.149
flat angles P-C4'-P energy: -15.029
tors. eta vs tors. theta energy: -36.516
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -413.708250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.708250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.274615 (E_RNA)
where:
Base-Base interactions energy: -288.249
where: short stacking energy: -113.406
Base-Backbone interact. energy: -0.512
local terms energy: -127.513102
where:
bonds (distance) C4'-P energy: -25.275
bonds (distance) P-C4' energy: -30.218
flat angles C4'-P-C4' energy: -26.467
flat angles P-C4'-P energy: -17.413
tors. eta vs tors. theta energy: -28.140
Dist. restrs. and SS energy: 2.566 (S_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: 456
Temperature: 1.028571
Total energy: -420.183728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.183728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.393062 (E_RNA)
where:
Base-Base interactions energy: -291.231
where: short stacking energy: -123.347
Base-Backbone interact. energy: -0.872
local terms energy: -131.290395
where:
bonds (distance) C4'-P energy: -23.897
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -26.645
flat angles P-C4'-P energy: -21.775
tors. eta vs tors. theta energy: -32.526
Dist. restrs. and SS energy: 3.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -392.547170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.547170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.527790 (E_RNA)
where:
Base-Base interactions energy: -274.100
where: short stacking energy: -109.118
Base-Backbone interact. energy: 0.618
local terms energy: -121.045533
where:
bonds (distance) C4'-P energy: -26.266
bonds (distance) P-C4' energy: -21.970
flat angles C4'-P-C4' energy: -23.158
flat angles P-C4'-P energy: -18.942
tors. eta vs tors. theta energy: -30.709
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -324.580611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.580611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.841169 (E_RNA)
where:
Base-Base interactions energy: -222.694
where: short stacking energy: -93.870
Base-Backbone interact. energy: 0.126
local terms energy: -102.272461
where:
bonds (distance) C4'-P energy: -23.000
bonds (distance) P-C4' energy: -22.735
flat angles C4'-P-C4' energy: -18.797
flat angles P-C4'-P energy: -19.277
tors. eta vs tors. theta energy: -18.463
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -304.827271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.827271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.163265 (E_RNA)
where:
Base-Base interactions energy: -206.378
where: short stacking energy: -84.400
Base-Backbone interact. energy: -0.009
local terms energy: -102.776398
where:
bonds (distance) C4'-P energy: -14.149
bonds (distance) P-C4' energy: -26.838
flat angles C4'-P-C4' energy: -27.073
flat angles P-C4'-P energy: -13.332
tors. eta vs tors. theta energy: -21.385
Dist. restrs. and SS energy: 4.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -280.135253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.135253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.594912 (E_RNA)
where:
Base-Base interactions energy: -192.979
where: short stacking energy: -76.534
Base-Backbone interact. energy: -0.911
local terms energy: -89.704594
where:
bonds (distance) C4'-P energy: -23.015
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -20.876
flat angles P-C4'-P energy: -14.349
tors. eta vs tors. theta energy: -9.843
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: 8, replica: 8
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -282.915080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.915080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.106441 (E_RNA)
where:
Base-Base interactions energy: -185.402
where: short stacking energy: -82.664
Base-Backbone interact. energy: 0.155
local terms energy: -105.092022
where:
bonds (distance) C4'-P energy: -23.948
bonds (distance) P-C4' energy: -20.555
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -16.937
tors. eta vs tors. theta energy: -14.451
Dist. restrs. and SS energy: 7.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -460.033921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.033921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.219932 (E_RNA)
where:
Base-Base interactions energy: -321.221
where: short stacking energy: -136.714
Base-Backbone interact. energy: -0.960
local terms energy: -139.038736
where:
bonds (distance) C4'-P energy: -23.857
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -28.373
flat angles P-C4'-P energy: -20.237
tors. eta vs tors. theta energy: -37.169
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -413.395898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.395898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.864745 (E_RNA)
where:
Base-Base interactions energy: -277.558
where: short stacking energy: -111.823
Base-Backbone interact. energy: -0.394
local terms energy: -137.912220
where:
bonds (distance) C4'-P energy: -30.273
bonds (distance) P-C4' energy: -32.427
flat angles C4'-P-C4' energy: -27.755
flat angles P-C4'-P energy: -17.261
tors. eta vs tors. theta energy: -30.196
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: 3, replica: 3
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -398.148765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.148765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.566550 (E_RNA)
where:
Base-Base interactions energy: -275.206
where: short stacking energy: -118.023
Base-Backbone interact. energy: 0.154
local terms energy: -129.515257
where:
bonds (distance) C4'-P energy: -22.545
bonds (distance) P-C4' energy: -24.900
flat angles C4'-P-C4' energy: -32.807
flat angles P-C4'-P energy: -20.430
tors. eta vs tors. theta energy: -28.833
Dist. restrs. and SS energy: 6.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -419.356257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.356257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.202968 (E_RNA)
where:
Base-Base interactions energy: -294.233
where: short stacking energy: -116.477
Base-Backbone interact. energy: -0.955
local terms energy: -127.014133
where:
bonds (distance) C4'-P energy: -24.549
bonds (distance) P-C4' energy: -24.061
flat angles C4'-P-C4' energy: -30.923
flat angles P-C4'-P energy: -18.745
tors. eta vs tors. theta energy: -28.736
Dist. restrs. and SS energy: 2.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -323.836533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.836533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.454636 (E_RNA)
where:
Base-Base interactions energy: -223.318
where: short stacking energy: -97.132
Base-Backbone interact. energy: 1.571
local terms energy: -106.708181
where:
bonds (distance) C4'-P energy: -23.577
bonds (distance) P-C4' energy: -26.845
flat angles C4'-P-C4' energy: -22.467
flat angles P-C4'-P energy: -15.902
tors. eta vs tors. theta energy: -17.917
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: 6, replica: 6
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -295.060031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.060031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.965637 (E_RNA)
where:
Base-Base interactions energy: -186.835
where: short stacking energy: -82.665
Base-Backbone interact. energy: -0.353
local terms energy: -113.777086
where:
bonds (distance) C4'-P energy: -21.131
bonds (distance) P-C4' energy: -26.353
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -14.281
tors. eta vs tors. theta energy: -22.622
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: 7, replica: 5
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -272.938031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.938031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.398923 (E_RNA)
where:
Base-Base interactions energy: -183.064
where: short stacking energy: -71.986
Base-Backbone interact. energy: -0.885
local terms energy: -92.450461
where:
bonds (distance) C4'-P energy: -27.176
bonds (distance) P-C4' energy: -25.835
flat angles C4'-P-C4' energy: -18.565
flat angles P-C4'-P energy: -14.706
tors. eta vs tors. theta energy: -6.168
Dist. restrs. and SS energy: 3.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -280.568164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.568164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.736437 (E_RNA)
where:
Base-Base interactions energy: -185.082
where: short stacking energy: -85.231
Base-Backbone interact. energy: -0.435
local terms energy: -97.218793
where:
bonds (distance) C4'-P energy: -18.980
bonds (distance) P-C4' energy: -27.817
flat angles C4'-P-C4' energy: -21.980
flat angles P-C4'-P energy: -14.898
tors. eta vs tors. theta energy: -13.544
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -456.298112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.298112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.821909 (E_RNA)
where:
Base-Base interactions energy: -310.066
where: short stacking energy: -129.787
Base-Backbone interact. energy: 0.966
local terms energy: -148.759821
where:
bonds (distance) C4'-P energy: -29.687
bonds (distance) P-C4' energy: -33.278
flat angles C4'-P-C4' energy: -27.658
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -37.002
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -419.603369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.603369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.386349 (E_RNA)
where:
Base-Base interactions energy: -287.556
where: short stacking energy: -119.543
Base-Backbone interact. energy: -1.377
local terms energy: -133.453116
where:
bonds (distance) C4'-P energy: -26.920
bonds (distance) P-C4' energy: -28.997
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -18.983
tors. eta vs tors. theta energy: -29.512
Dist. restrs. and SS energy: 2.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -416.038181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.038181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.330159 (E_RNA)
where:
Base-Base interactions energy: -292.114
where: short stacking energy: -116.974
Base-Backbone interact. energy: -1.113
local terms energy: -125.103388
where:
bonds (distance) C4'-P energy: -24.563
bonds (distance) P-C4' energy: -29.102
flat angles C4'-P-C4' energy: -26.560
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -26.965
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: 4, replica: 3
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -392.492219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.492219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.973436 (E_RNA)
where:
Base-Base interactions energy: -268.573
where: short stacking energy: -105.003
Base-Backbone interact. energy: -0.383
local terms energy: -129.017447
where:
bonds (distance) C4'-P energy: -25.781
bonds (distance) P-C4' energy: -28.443
flat angles C4'-P-C4' energy: -32.318
flat angles P-C4'-P energy: -20.947
tors. eta vs tors. theta energy: -21.528
Dist. restrs. and SS energy: 5.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -337.709112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.709112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.732446 (E_RNA)
where:
Base-Base interactions energy: -227.977
where: short stacking energy: -96.854
Base-Backbone interact. energy: -0.419
local terms energy: -112.336621
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -25.424
flat angles C4'-P-C4' energy: -25.723
flat angles P-C4'-P energy: -15.736
tors. eta vs tors. theta energy: -20.228
Dist. restrs. and SS energy: 3.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -293.172871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.172871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.113702 (E_RNA)
where:
Base-Base interactions energy: -191.286
where: short stacking energy: -92.033
Base-Backbone interact. energy: -0.456
local terms energy: -106.083094
where:
bonds (distance) C4'-P energy: -21.700
bonds (distance) P-C4' energy: -27.712
flat angles C4'-P-C4' energy: -22.969
flat angles P-C4'-P energy: -16.736
tors. eta vs tors. theta energy: -16.966
Dist. restrs. and SS energy: 3.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -290.966527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.966527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.684655 (E_RNA)
where:
Base-Base interactions energy: -183.300
where: short stacking energy: -70.734
Base-Backbone interact. energy: 0.007
local terms energy: -112.391918
where:
bonds (distance) C4'-P energy: -25.768
bonds (distance) P-C4' energy: -31.876
flat angles C4'-P-C4' energy: -21.644
flat angles P-C4'-P energy: -15.271
tors. eta vs tors. theta energy: -17.832
Dist. restrs. and SS energy: 4.718 (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: 458
Temperature: 1.350000
Total energy: -283.203738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.203738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.208510 (E_RNA)
where:
Base-Base interactions energy: -195.123
where: short stacking energy: -84.398
Base-Backbone interact. energy: -0.679
local terms energy: -89.407121
where:
bonds (distance) C4'-P energy: -19.392
bonds (distance) P-C4' energy: -21.668
flat angles C4'-P-C4' energy: -21.108
flat angles P-C4'-P energy: -13.837
tors. eta vs tors. theta energy: -13.402
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -460.709543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.709543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.949429 (E_RNA)
where:
Base-Base interactions energy: -314.467
where: short stacking energy: -131.032
Base-Backbone interact. energy: -0.755
local terms energy: -146.727468
where:
bonds (distance) C4'-P energy: -27.012
bonds (distance) P-C4' energy: -29.094
flat angles C4'-P-C4' energy: -32.188
flat angles P-C4'-P energy: -20.799
tors. eta vs tors. theta energy: -37.635
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: 459
Temperature: 0.964286
Total energy: -434.694188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.694188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.235683 (E_RNA)
where:
Base-Base interactions energy: -297.619
where: short stacking energy: -122.844
Base-Backbone interact. energy: -0.784
local terms energy: -138.832637
where:
bonds (distance) C4'-P energy: -29.151
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -28.247
flat angles P-C4'-P energy: -21.006
tors. eta vs tors. theta energy: -31.237
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: 3, replica: 1
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -407.820365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.820365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.297851 (E_RNA)
where:
Base-Base interactions energy: -287.328
where: short stacking energy: -119.566
Base-Backbone interact. energy: -1.236
local terms energy: -121.733312
where:
bonds (distance) C4'-P energy: -22.783
bonds (distance) P-C4' energy: -21.997
flat angles C4'-P-C4' energy: -27.069
flat angles P-C4'-P energy: -17.312
tors. eta vs tors. theta energy: -32.572
Dist. restrs. and SS energy: 2.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -403.269720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.269720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.911658 (E_RNA)
where:
Base-Base interactions energy: -281.146
where: short stacking energy: -123.432
Base-Backbone interact. energy: -0.672
local terms energy: -125.094030
where:
bonds (distance) C4'-P energy: -20.541
bonds (distance) P-C4' energy: -24.846
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -19.049
tors. eta vs tors. theta energy: -29.846
Dist. restrs. and SS energy: 3.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -353.279212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.279212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.879470 (E_RNA)
where:
Base-Base interactions energy: -235.832
where: short stacking energy: -88.291
Base-Backbone interact. energy: -0.547
local terms energy: -119.500447
where:
bonds (distance) C4'-P energy: -21.330
bonds (distance) P-C4' energy: -25.759
flat angles C4'-P-C4' energy: -24.224
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -23.705
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -304.848670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.848670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.081236 (E_RNA)
where:
Base-Base interactions energy: -194.473
where: short stacking energy: -87.861
Base-Backbone interact. energy: -1.313
local terms energy: -110.294549
where:
bonds (distance) C4'-P energy: -24.687
bonds (distance) P-C4' energy: -28.224
flat angles C4'-P-C4' energy: -24.349
flat angles P-C4'-P energy: -13.257
tors. eta vs tors. theta energy: -19.778
Dist. restrs. and SS energy: 1.233 (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: 6
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -264.764966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.764966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.086201 (E_RNA)
where:
Base-Base interactions energy: -168.965
where: short stacking energy: -79.372
Base-Backbone interact. energy: -0.193
local terms energy: -97.927762
where:
bonds (distance) C4'-P energy: -21.371
bonds (distance) P-C4' energy: -24.063
flat angles C4'-P-C4' energy: -25.846
flat angles P-C4'-P energy: -10.173
tors. eta vs tors. theta energy: -16.475
Dist. restrs. and SS energy: 2.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -268.464967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.464967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.790773 (E_RNA)
where:
Base-Base interactions energy: -174.135
where: short stacking energy: -68.316
Base-Backbone interact. energy: 0.939
local terms energy: -98.594807
where:
bonds (distance) C4'-P energy: -17.127
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -24.026
flat angles P-C4'-P energy: -17.540
tors. eta vs tors. theta energy: -11.830
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: 1, replica: 4
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -457.468741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.468741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.001443 (E_RNA)
where:
Base-Base interactions energy: -327.582
where: short stacking energy: -132.906
Base-Backbone interact. energy: -0.519
local terms energy: -130.900852
where:
bonds (distance) C4'-P energy: -18.444
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -26.979
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -35.639
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -428.189928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.189928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.250191 (E_RNA)
where:
Base-Base interactions energy: -308.929
where: short stacking energy: -127.354
Base-Backbone interact. energy: -0.844
local terms energy: -120.477299
where:
bonds (distance) C4'-P energy: -20.158
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -25.267
flat angles P-C4'-P energy: -17.286
tors. eta vs tors. theta energy: -32.435
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: 3, replica: 3
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -421.539978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.539978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.032611 (E_RNA)
where:
Base-Base interactions energy: -289.714
where: short stacking energy: -121.749
Base-Backbone interact. energy: -1.695
local terms energy: -133.623160
where:
bonds (distance) C4'-P energy: -23.698
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -32.208
Dist. restrs. and SS energy: 3.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -397.897094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.897094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.171312 (E_RNA)
where:
Base-Base interactions energy: -266.077
where: short stacking energy: -107.380
Base-Backbone interact. energy: -0.481
local terms energy: -133.613081
where:
bonds (distance) C4'-P energy: -27.677
bonds (distance) P-C4' energy: -29.143
flat angles C4'-P-C4' energy: -26.093
flat angles P-C4'-P energy: -17.705
tors. eta vs tors. theta energy: -32.994
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -370.591484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.591484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.017109 (E_RNA)
where:
Base-Base interactions energy: -264.643
where: short stacking energy: -117.800
Base-Backbone interact. energy: -1.153
local terms energy: -109.221455
where:
bonds (distance) C4'-P energy: -18.506
bonds (distance) P-C4' energy: -23.473
flat angles C4'-P-C4' energy: -26.512
flat angles P-C4'-P energy: -11.178
tors. eta vs tors. theta energy: -29.552
Dist. restrs. and SS energy: 4.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -316.438002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.438002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.685256 (E_RNA)
where:
Base-Base interactions energy: -201.905
where: short stacking energy: -88.833
Base-Backbone interact. energy: -0.678
local terms energy: -117.198051
where:
bonds (distance) C4'-P energy: -26.344
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -22.488
flat angles P-C4'-P energy: -21.993
tors. eta vs tors. theta energy: -17.747
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -276.593784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.593784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.298613 (E_RNA)
where:
Base-Base interactions energy: -180.047
where: short stacking energy: -72.647
Base-Backbone interact. energy: -0.226
local terms energy: -97.025535
where:
bonds (distance) C4'-P energy: -21.554
bonds (distance) P-C4' energy: -24.543
flat angles C4'-P-C4' energy: -25.784
flat angles P-C4'-P energy: -15.397
tors. eta vs tors. theta energy: -9.747
Dist. restrs. and SS energy: 0.705 (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: 6
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -260.576055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.576055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.033139 (E_RNA)
where:
Base-Base interactions energy: -171.121
where: short stacking energy: -75.267
Base-Backbone interact. energy: -1.440
local terms energy: -90.472837
where:
bonds (distance) C4'-P energy: -17.401
bonds (distance) P-C4' energy: -23.829
flat angles C4'-P-C4' energy: -19.980
flat angles P-C4'-P energy: -15.912
tors. eta vs tors. theta energy: -13.351
Dist. restrs. and SS energy: 2.457 (S_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: 461
Temperature: 0.900000
Total energy: -459.630331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.630331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.971386 (E_RNA)
where:
Base-Base interactions energy: -323.251
where: short stacking energy: -129.533
Base-Backbone interact. energy: -0.554
local terms energy: -137.166371
where:
bonds (distance) C4'-P energy: -29.320
bonds (distance) P-C4' energy: -25.740
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -17.805
tors. eta vs tors. theta energy: -34.227
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -432.895523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.895523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.417949 (E_RNA)
where:
Base-Base interactions energy: -296.792
where: short stacking energy: -115.651
Base-Backbone interact. energy: 0.770
local terms energy: -139.395653
where:
bonds (distance) C4'-P energy: -30.021
bonds (distance) P-C4' energy: -26.297
flat angles C4'-P-C4' energy: -26.600
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -35.339
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -416.394871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.394871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.071199 (E_RNA)
where:
Base-Base interactions energy: -302.188
where: short stacking energy: -127.321
Base-Backbone interact. energy: 0.000
local terms energy: -120.883937
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -27.516
flat angles C4'-P-C4' energy: -24.487
flat angles P-C4'-P energy: -17.856
tors. eta vs tors. theta energy: -25.918
Dist. restrs. and SS energy: 6.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -402.585619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.585619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.904065 (E_RNA)
where:
Base-Base interactions energy: -278.025
where: short stacking energy: -115.792
Base-Backbone interact. energy: -2.199
local terms energy: -124.680013
where:
bonds (distance) C4'-P energy: -19.600
bonds (distance) P-C4' energy: -28.825
flat angles C4'-P-C4' energy: -22.748
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -30.837
Dist. restrs. and SS energy: 2.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -381.617367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.617367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.294883 (E_RNA)
where:
Base-Base interactions energy: -257.909
where: short stacking energy: -113.230
Base-Backbone interact. energy: -0.986
local terms energy: -124.399817
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -16.596
flat angles C4'-P-C4' energy: -23.001
flat angles P-C4'-P energy: -21.104
tors. eta vs tors. theta energy: -38.429
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: 6, replica: 8
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -288.267828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.267828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.845311 (E_RNA)
where:
Base-Base interactions energy: -196.128
where: short stacking energy: -61.070
Base-Backbone interact. energy: -0.641
local terms energy: -94.075914
where:
bonds (distance) C4'-P energy: -18.366
bonds (distance) P-C4' energy: -19.387
flat angles C4'-P-C4' energy: -23.609
flat angles P-C4'-P energy: -23.434
tors. eta vs tors. theta energy: -9.279
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: 461
Temperature: 1.285714
Total energy: -284.308971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.308971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.019044 (E_RNA)
where:
Base-Base interactions energy: -198.641
where: short stacking energy: -90.140
Base-Backbone interact. energy: -0.258
local terms energy: -88.120120
where:
bonds (distance) C4'-P energy: -20.502
bonds (distance) P-C4' energy: -21.621
flat angles C4'-P-C4' energy: -17.847
flat angles P-C4'-P energy: -9.894
tors. eta vs tors. theta energy: -18.255
Dist. restrs. and SS energy: 2.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -293.493464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.493464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.925449 (E_RNA)
where:
Base-Base interactions energy: -188.455
where: short stacking energy: -86.864
Base-Backbone interact. energy: -0.273
local terms energy: -107.198040
where:
bonds (distance) C4'-P energy: -20.578
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -26.916
flat angles P-C4'-P energy: -8.095
tors. eta vs tors. theta energy: -21.674
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: 1, replica: 4
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -446.898690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.898690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.838082 (E_RNA)
where:
Base-Base interactions energy: -319.504
where: short stacking energy: -131.939
Base-Backbone interact. energy: -0.750
local terms energy: -127.583479
where:
bonds (distance) C4'-P energy: -19.629
bonds (distance) P-C4' energy: -30.315
flat angles C4'-P-C4' energy: -28.839
flat angles P-C4'-P energy: -15.417
tors. eta vs tors. theta energy: -33.383
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: 2
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -425.953164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.953164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.300579 (E_RNA)
where:
Base-Base interactions energy: -294.520
where: short stacking energy: -120.197
Base-Backbone interact. energy: -0.701
local terms energy: -133.760347
where:
bonds (distance) C4'-P energy: -19.784
bonds (distance) P-C4' energy: -24.625
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -19.847
tors. eta vs tors. theta energy: -38.626
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -393.428055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.428055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.553223 (E_RNA)
where:
Base-Base interactions energy: -272.531
where: short stacking energy: -121.968
Base-Backbone interact. energy: -0.453
local terms energy: -123.569236
where:
bonds (distance) C4'-P energy: -25.959
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -25.669
flat angles P-C4'-P energy: -15.078
tors. eta vs tors. theta energy: -34.235
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: 3
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -399.068600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.068600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.659610 (E_RNA)
where:
Base-Base interactions energy: -285.992
where: short stacking energy: -121.025
Base-Backbone interact. energy: -0.964
local terms energy: -119.703268
where:
bonds (distance) C4'-P energy: -22.689
bonds (distance) P-C4' energy: -25.032
flat angles C4'-P-C4' energy: -26.442
flat angles P-C4'-P energy: -16.297
tors. eta vs tors. theta energy: -29.243
Dist. restrs. and SS energy: 7.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -365.134137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.134137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.769225 (E_RNA)
where:
Base-Base interactions energy: -246.974
where: short stacking energy: -108.713
Base-Backbone interact. energy: -1.280
local terms energy: -120.514640
where:
bonds (distance) C4'-P energy: -18.299
bonds (distance) P-C4' energy: -31.368
flat angles C4'-P-C4' energy: -26.257
flat angles P-C4'-P energy: -18.664
tors. eta vs tors. theta energy: -25.927
Dist. restrs. and SS energy: 3.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -290.352292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.352292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.056535 (E_RNA)
where:
Base-Base interactions energy: -184.833
where: short stacking energy: -80.518
Base-Backbone interact. energy: 0.942
local terms energy: -108.165462
where:
bonds (distance) C4'-P energy: -24.637
bonds (distance) P-C4' energy: -28.894
flat angles C4'-P-C4' energy: -14.722
flat angles P-C4'-P energy: -20.633
tors. eta vs tors. theta energy: -19.280
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: 7, replica: 6
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -295.938210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.938210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.179218 (E_RNA)
where:
Base-Base interactions energy: -200.710
where: short stacking energy: -94.511
Base-Backbone interact. energy: 0.828
local terms energy: -98.297263
where:
bonds (distance) C4'-P energy: -14.685
bonds (distance) P-C4' energy: -18.383
flat angles C4'-P-C4' energy: -23.296
flat angles P-C4'-P energy: -16.538
tors. eta vs tors. theta energy: -25.395
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -275.516506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.516506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.419499 (E_RNA)
where:
Base-Base interactions energy: -181.542
where: short stacking energy: -71.853
Base-Backbone interact. energy: 0.728
local terms energy: -96.605478
where:
bonds (distance) C4'-P energy: -22.042
bonds (distance) P-C4' energy: -24.956
flat angles C4'-P-C4' energy: -26.358
flat angles P-C4'-P energy: -11.693
tors. eta vs tors. theta energy: -11.557
Dist. restrs. and SS energy: 1.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -444.811647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.811647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.257394 (E_RNA)
where:
Base-Base interactions energy: -309.982
where: short stacking energy: -115.480
Base-Backbone interact. energy: -1.658
local terms energy: -134.617352
where:
bonds (distance) C4'-P energy: -30.695
bonds (distance) P-C4' energy: -26.973
flat angles C4'-P-C4' energy: -26.641
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -29.614
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -447.042542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.042542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.253220 (E_RNA)
where:
Base-Base interactions energy: -309.557
where: short stacking energy: -131.769
Base-Backbone interact. energy: -0.124
local terms energy: -139.572249
where:
bonds (distance) C4'-P energy: -25.773
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -27.698
flat angles P-C4'-P energy: -19.114
tors. eta vs tors. theta energy: -38.141
Dist. restrs. and SS energy: 2.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -406.133831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.133831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.653776 (E_RNA)
where:
Base-Base interactions energy: -277.310
where: short stacking energy: -119.988
Base-Backbone interact. energy: -0.616
local terms energy: -130.726986
where:
bonds (distance) C4'-P energy: -26.587
bonds (distance) P-C4' energy: -34.958
flat angles C4'-P-C4' energy: -16.819
flat angles P-C4'-P energy: -21.235
tors. eta vs tors. theta energy: -31.128
Dist. restrs. and SS energy: 2.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -388.410965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.410965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.661668 (E_RNA)
where:
Base-Base interactions energy: -266.924
where: short stacking energy: -112.418
Base-Backbone interact. energy: -0.756
local terms energy: -126.981191
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -25.277
flat angles C4'-P-C4' energy: -26.773
flat angles P-C4'-P energy: -17.094
tors. eta vs tors. theta energy: -32.140
Dist. restrs. and SS energy: 6.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -365.589649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.589649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.705565 (E_RNA)
where:
Base-Base interactions energy: -252.587
where: short stacking energy: -108.283
Base-Backbone interact. energy: -0.013
local terms energy: -116.106007
where:
bonds (distance) C4'-P energy: -21.115
bonds (distance) P-C4' energy: -25.992
flat angles C4'-P-C4' energy: -21.247
flat angles P-C4'-P energy: -19.458
tors. eta vs tors. theta energy: -28.294
Dist. restrs. and SS energy: 3.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -302.807731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.807731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.837340 (E_RNA)
where:
Base-Base interactions energy: -192.771
where: short stacking energy: -89.980
Base-Backbone interact. energy: -0.513
local terms energy: -113.553273
where:
bonds (distance) C4'-P energy: -22.762
bonds (distance) P-C4' energy: -24.203
flat angles C4'-P-C4' energy: -25.384
flat angles P-C4'-P energy: -16.857
tors. eta vs tors. theta energy: -24.348
Dist. restrs. and SS energy: 4.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -299.440185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.440185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.659132 (E_RNA)
where:
Base-Base interactions energy: -203.398
where: short stacking energy: -91.621
Base-Backbone interact. energy: -0.183
local terms energy: -99.454259
where:
bonds (distance) C4'-P energy: -23.848
bonds (distance) P-C4' energy: -22.117
flat angles C4'-P-C4' energy: -21.953
flat angles P-C4'-P energy: -9.311
tors. eta vs tors. theta energy: -22.225
Dist. restrs. and SS energy: 3.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -258.088742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.088742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.271709 (E_RNA)
where:
Base-Base interactions energy: -162.134
where: short stacking energy: -61.144
Base-Backbone interact. energy: -0.742
local terms energy: -96.395865
where:
bonds (distance) C4'-P energy: -20.958
bonds (distance) P-C4' energy: -22.928
flat angles C4'-P-C4' energy: -14.751
flat angles P-C4'-P energy: -16.848
tors. eta vs tors. theta energy: -20.912
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -452.960023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.960023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.144977 (E_RNA)
where:
Base-Base interactions energy: -320.527
where: short stacking energy: -134.159
Base-Backbone interact. energy: -0.571
local terms energy: -134.047344
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -29.360
flat angles C4'-P-C4' energy: -29.801
flat angles P-C4'-P energy: -15.624
tors. eta vs tors. theta energy: -36.175
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: 464
Temperature: 0.964286
Total energy: -443.521396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.521396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.205537 (E_RNA)
where:
Base-Base interactions energy: -320.038
where: short stacking energy: -118.072
Base-Backbone interact. energy: -1.394
local terms energy: -123.773892
where:
bonds (distance) C4'-P energy: -29.324
bonds (distance) P-C4' energy: -24.520
flat angles C4'-P-C4' energy: -25.094
flat angles P-C4'-P energy: -15.097
tors. eta vs tors. theta energy: -29.739
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: 3, replica: 3
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -382.532426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.532426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.217708 (E_RNA)
where:
Base-Base interactions energy: -274.124
where: short stacking energy: -117.399
Base-Backbone interact. energy: -0.463
local terms energy: -113.631411
where:
bonds (distance) C4'-P energy: -23.388
bonds (distance) P-C4' energy: -21.823
flat angles C4'-P-C4' energy: -27.925
flat angles P-C4'-P energy: -15.457
tors. eta vs tors. theta energy: -25.039
Dist. restrs. and SS energy: 5.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -399.541769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.541769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.592324 (E_RNA)
where:
Base-Base interactions energy: -280.297
where: short stacking energy: -121.369
Base-Backbone interact. energy: -0.532
local terms energy: -121.763301
where:
bonds (distance) C4'-P energy: -22.013
bonds (distance) P-C4' energy: -25.650
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -15.326
tors. eta vs tors. theta energy: -28.331
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: 5, replica: 7
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -344.119999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.119999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.933484 (E_RNA)
where:
Base-Base interactions energy: -231.151
where: short stacking energy: -102.233
Base-Backbone interact. energy: -1.256
local terms energy: -114.526758
where:
bonds (distance) C4'-P energy: -24.472
bonds (distance) P-C4' energy: -22.120
flat angles C4'-P-C4' energy: -29.202
flat angles P-C4'-P energy: -14.503
tors. eta vs tors. theta energy: -24.230
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: 8
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -313.696237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.696237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.316684 (E_RNA)
where:
Base-Base interactions energy: -201.448
where: short stacking energy: -97.501
Base-Backbone interact. energy: -0.007
local terms energy: -113.861806
where:
bonds (distance) C4'-P energy: -23.718
bonds (distance) P-C4' energy: -24.528
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -12.856
tors. eta vs tors. theta energy: -25.174
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -289.006217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.006217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.712906 (E_RNA)
where:
Base-Base interactions energy: -185.243
where: short stacking energy: -80.041
Base-Backbone interact. energy: 0.186
local terms energy: -106.656437
where:
bonds (distance) C4'-P energy: -25.677
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -22.275
flat angles P-C4'-P energy: -14.780
tors. eta vs tors. theta energy: -15.497
Dist. restrs. and SS energy: 2.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -261.328302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.328302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.091918 (E_RNA)
where:
Base-Base interactions energy: -178.112
where: short stacking energy: -79.525
Base-Backbone interact. energy: -0.092
local terms energy: -89.075776
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -21.385
flat angles C4'-P-C4' energy: -22.871
flat angles P-C4'-P energy: -6.834
tors. eta vs tors. theta energy: -12.578
Dist. restrs. and SS energy: 5.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -456.677491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.677491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.676819 (E_RNA)
where:
Base-Base interactions energy: -303.744
where: short stacking energy: -130.361
Base-Backbone interact. energy: -2.288
local terms energy: -152.644819
where:
bonds (distance) C4'-P energy: -30.786
bonds (distance) P-C4' energy: -33.869
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -34.031
Dist. restrs. and SS energy: 1.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -432.444689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.444689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.511383 (E_RNA)
where:
Base-Base interactions energy: -305.443
where: short stacking energy: -119.797
Base-Backbone interact. energy: -1.029
local terms energy: -127.039194
where:
bonds (distance) C4'-P energy: -27.673
bonds (distance) P-C4' energy: -25.264
flat angles C4'-P-C4' energy: -26.962
flat angles P-C4'-P energy: -18.238
tors. eta vs tors. theta energy: -28.902
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: 3, replica: 3
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -403.320691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.320691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.805260 (E_RNA)
where:
Base-Base interactions energy: -273.753
where: short stacking energy: -120.387
Base-Backbone interact. energy: -1.741
local terms energy: -131.317853
where:
bonds (distance) C4'-P energy: -29.225
bonds (distance) P-C4' energy: -27.725
flat angles C4'-P-C4' energy: -33.561
flat angles P-C4'-P energy: -11.325
tors. eta vs tors. theta energy: -29.482
Dist. restrs. and SS energy: 3.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -394.117444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.117444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.669024 (E_RNA)
where:
Base-Base interactions energy: -264.899
where: short stacking energy: -116.912
Base-Backbone interact. energy: -0.645
local terms energy: -132.124563
where:
bonds (distance) C4'-P energy: -28.232
bonds (distance) P-C4' energy: -31.215
flat angles C4'-P-C4' energy: -28.948
flat angles P-C4'-P energy: -13.359
tors. eta vs tors. theta energy: -30.371
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: 5, replica: 7
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -329.317393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.317393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.148787 (E_RNA)
where:
Base-Base interactions energy: -220.374
where: short stacking energy: -101.966
Base-Backbone interact. energy: -0.875
local terms energy: -109.899484
where:
bonds (distance) C4'-P energy: -23.230
bonds (distance) P-C4' energy: -24.894
flat angles C4'-P-C4' energy: -22.449
flat angles P-C4'-P energy: -15.414
tors. eta vs tors. theta energy: -23.912
Dist. restrs. and SS energy: 1.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -288.247091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.247091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.854229 (E_RNA)
where:
Base-Base interactions energy: -183.263
where: short stacking energy: -80.156
Base-Backbone interact. energy: -0.211
local terms energy: -105.380697
where:
bonds (distance) C4'-P energy: -27.246
bonds (distance) P-C4' energy: -24.383
flat angles C4'-P-C4' energy: -23.641
flat angles P-C4'-P energy: -14.898
tors. eta vs tors. theta energy: -15.213
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: 7, replica: 8
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -290.163526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.163526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.822433 (E_RNA)
where:
Base-Base interactions energy: -192.220
where: short stacking energy: -75.138
Base-Backbone interact. energy: -1.348
local terms energy: -97.254114
where:
bonds (distance) C4'-P energy: -17.877
bonds (distance) P-C4' energy: -24.315
flat angles C4'-P-C4' energy: -23.973
flat angles P-C4'-P energy: -17.086
tors. eta vs tors. theta energy: -14.003
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -271.967485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.967485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.837097 (E_RNA)
where:
Base-Base interactions energy: -186.712
where: short stacking energy: -89.484
Base-Backbone interact. energy: -0.090
local terms energy: -95.045711
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -17.518
flat angles C4'-P-C4' energy: -26.161
flat angles P-C4'-P energy: -10.680
tors. eta vs tors. theta energy: -24.203
Dist. restrs. and SS energy: 9.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -451.280963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.280963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.246304 (E_RNA)
where:
Base-Base interactions energy: -314.554
where: short stacking energy: -126.117
Base-Backbone interact. energy: 1.782
local terms energy: -140.474257
where:
bonds (distance) C4'-P energy: -26.638
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -27.873
flat angles P-C4'-P energy: -16.603
tors. eta vs tors. theta energy: -37.527
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: 2, replica: 4
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -446.628645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.628645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.943090 (E_RNA)
where:
Base-Base interactions energy: -314.024
where: short stacking energy: -122.760
Base-Backbone interact. energy: -1.030
local terms energy: -132.889495
where:
bonds (distance) C4'-P energy: -23.608
bonds (distance) P-C4' energy: -27.081
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -28.396
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -404.837856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.837856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.403701 (E_RNA)
where:
Base-Base interactions energy: -279.480
where: short stacking energy: -123.325
Base-Backbone interact. energy: -1.942
local terms energy: -126.981248
where:
bonds (distance) C4'-P energy: -27.786
bonds (distance) P-C4' energy: -24.970
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -13.673
tors. eta vs tors. theta energy: -30.685
Dist. restrs. and SS energy: 3.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -374.366286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.366286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.487335 (E_RNA)
where:
Base-Base interactions energy: -254.942
where: short stacking energy: -98.938
Base-Backbone interact. energy: -0.017
local terms energy: -123.528822
where:
bonds (distance) C4'-P energy: -22.795
bonds (distance) P-C4' energy: -26.285
flat angles C4'-P-C4' energy: -28.717
flat angles P-C4'-P energy: -19.807
tors. eta vs tors. theta energy: -25.925
Dist. restrs. and SS energy: 4.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -344.037868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.037868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.384429 (E_RNA)
where:
Base-Base interactions energy: -230.980
where: short stacking energy: -110.112
Base-Backbone interact. energy: -1.330
local terms energy: -115.074343
where:
bonds (distance) C4'-P energy: -25.467
bonds (distance) P-C4' energy: -23.020
flat angles C4'-P-C4' energy: -26.719
flat angles P-C4'-P energy: -16.624
tors. eta vs tors. theta energy: -23.245
Dist. restrs. and SS energy: 3.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -295.160803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.160803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.455436 (E_RNA)
where:
Base-Base interactions energy: -189.511
where: short stacking energy: -81.130
Base-Backbone interact. energy: -1.070
local terms energy: -106.874701
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -19.552
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -16.637
tors. eta vs tors. theta energy: -15.406
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -288.674321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.674321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.196753 (E_RNA)
where:
Base-Base interactions energy: -186.911
where: short stacking energy: -83.436
Base-Backbone interact. energy: -0.450
local terms energy: -109.159101
where:
bonds (distance) C4'-P energy: -22.972
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -27.614
flat angles P-C4'-P energy: -13.374
tors. eta vs tors. theta energy: -17.476
Dist. restrs. and SS energy: 7.522 (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: 8
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -273.385529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.385529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.501651 (E_RNA)
where:
Base-Base interactions energy: -184.140
where: short stacking energy: -80.632
Base-Backbone interact. energy: -1.655
local terms energy: -89.320036
where:
bonds (distance) C4'-P energy: -19.188
bonds (distance) P-C4' energy: -21.184
flat angles C4'-P-C4' energy: -12.393
flat angles P-C4'-P energy: -17.779
tors. eta vs tors. theta energy: -18.776
Dist. restrs. and SS energy: 1.116 (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: 2
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -448.293986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.293986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.172609 (E_RNA)
where:
Base-Base interactions energy: -310.440
where: short stacking energy: -134.325
Base-Backbone interact. energy: -1.841
local terms energy: -137.891580
where:
bonds (distance) C4'-P energy: -25.400
bonds (distance) P-C4' energy: -23.183
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -37.608
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -444.373252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.373252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.721138 (E_RNA)
where:
Base-Base interactions energy: -311.697
where: short stacking energy: -123.207
Base-Backbone interact. energy: -1.738
local terms energy: -132.285610
where:
bonds (distance) C4'-P energy: -26.525
bonds (distance) P-C4' energy: -22.049
flat angles C4'-P-C4' energy: -27.855
flat angles P-C4'-P energy: -22.036
tors. eta vs tors. theta energy: -33.821
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: 1
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -407.843175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.843175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.517198 (E_RNA)
where:
Base-Base interactions energy: -276.379
where: short stacking energy: -128.132
Base-Backbone interact. energy: -0.367
local terms energy: -134.770437
where:
bonds (distance) C4'-P energy: -29.420
bonds (distance) P-C4' energy: -28.245
flat angles C4'-P-C4' energy: -28.444
flat angles P-C4'-P energy: -17.264
tors. eta vs tors. theta energy: -31.397
Dist. restrs. and SS energy: 3.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -355.030288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.030288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.224487 (E_RNA)
where:
Base-Base interactions energy: -232.968
where: short stacking energy: -86.118
Base-Backbone interact. energy: -1.405
local terms energy: -123.850974
where:
bonds (distance) C4'-P energy: -27.371
bonds (distance) P-C4' energy: -27.607
flat angles C4'-P-C4' energy: -27.769
flat angles P-C4'-P energy: -18.151
tors. eta vs tors. theta energy: -22.953
Dist. restrs. and SS energy: 3.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -384.071988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.071988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.829356 (E_RNA)
where:
Base-Base interactions energy: -272.210
where: short stacking energy: -111.112
Base-Backbone interact. energy: -0.296
local terms energy: -114.323748
where:
bonds (distance) C4'-P energy: -23.980
bonds (distance) P-C4' energy: -23.236
flat angles C4'-P-C4' energy: -25.813
flat angles P-C4'-P energy: -15.135
tors. eta vs tors. theta energy: -26.160
Dist. restrs. and SS energy: 2.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -293.069049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.069049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.873881 (E_RNA)
where:
Base-Base interactions energy: -198.054
where: short stacking energy: -82.065
Base-Backbone interact. energy: 1.669
local terms energy: -103.872210
where:
bonds (distance) C4'-P energy: -21.314
bonds (distance) P-C4' energy: -24.735
flat angles C4'-P-C4' energy: -25.120
flat angles P-C4'-P energy: -13.994
tors. eta vs tors. theta energy: -18.709
Dist. restrs. and SS energy: 5.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -287.141633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.141633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.994507 (E_RNA)
where:
Base-Base interactions energy: -185.563
where: short stacking energy: -77.474
Base-Backbone interact. energy: -2.580
local terms energy: -102.850596
where:
bonds (distance) C4'-P energy: -25.276
bonds (distance) P-C4' energy: -22.441
flat angles C4'-P-C4' energy: -22.349
flat angles P-C4'-P energy: -16.146
tors. eta vs tors. theta energy: -16.638
Dist. restrs. and SS energy: 3.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -263.390223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.390223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.728633 (E_RNA)
where:
Base-Base interactions energy: -174.367
where: short stacking energy: -81.557
Base-Backbone interact. energy: -0.555
local terms energy: -95.806288
where:
bonds (distance) C4'-P energy: -19.173
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -25.082
flat angles P-C4'-P energy: -10.903
tors. eta vs tors. theta energy: -16.018
Dist. restrs. and SS energy: 7.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -454.817867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.817867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.601660 (E_RNA)
where:
Base-Base interactions energy: -317.308
where: short stacking energy: -130.685
Base-Backbone interact. energy: -1.523
local terms energy: -137.771128
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -31.760
flat angles P-C4'-P energy: -20.127
tors. eta vs tors. theta energy: -33.193
Dist. restrs. and SS energy: 1.784 (S_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: 468
Temperature: 0.964286
Total energy: -456.527237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.527237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.923671 (E_RNA)
where:
Base-Base interactions energy: -321.367
where: short stacking energy: -127.745
Base-Backbone interact. energy: -0.982
local terms energy: -135.574489
where:
bonds (distance) C4'-P energy: -21.188
bonds (distance) P-C4' energy: -31.886
flat angles C4'-P-C4' energy: -27.394
flat angles P-C4'-P energy: -24.514
tors. eta vs tors. theta energy: -30.592
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -411.255131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.255131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.085134 (E_RNA)
where:
Base-Base interactions energy: -284.701
where: short stacking energy: -123.762
Base-Backbone interact. energy: 0.536
local terms energy: -129.613780
where:
bonds (distance) C4'-P energy: -21.628
bonds (distance) P-C4' energy: -29.700
flat angles C4'-P-C4' energy: -24.036
flat angles P-C4'-P energy: -20.123
tors. eta vs tors. theta energy: -34.126
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -369.043672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.043672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.202444 (E_RNA)
where:
Base-Base interactions energy: -249.553
where: short stacking energy: -90.616
Base-Backbone interact. energy: -1.146
local terms energy: -123.503173
where:
bonds (distance) C4'-P energy: -23.277
bonds (distance) P-C4' energy: -29.302
flat angles C4'-P-C4' energy: -26.494
flat angles P-C4'-P energy: -17.489
tors. eta vs tors. theta energy: -26.941
Dist. restrs. and SS energy: 5.159 (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: 3
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -400.212534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.212534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.360949 (E_RNA)
where:
Base-Base interactions energy: -276.254
where: short stacking energy: -117.838
Base-Backbone interact. energy: -1.675
local terms energy: -124.432587
where:
bonds (distance) C4'-P energy: -27.246
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -26.264
flat angles P-C4'-P energy: -17.761
tors. eta vs tors. theta energy: -25.628
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: 6, replica: 6
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -288.781447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.781447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.937322 (E_RNA)
where:
Base-Base interactions energy: -188.242
where: short stacking energy: -83.847
Base-Backbone interact. energy: -0.268
local terms energy: -104.483447
where:
bonds (distance) C4'-P energy: -21.172
bonds (distance) P-C4' energy: -29.959
flat angles C4'-P-C4' energy: -18.244
flat angles P-C4'-P energy: -16.538
tors. eta vs tors. theta energy: -18.570
Dist. restrs. and SS energy: 4.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -272.725733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.725733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.901280 (E_RNA)
where:
Base-Base interactions energy: -177.591
where: short stacking energy: -80.340
Base-Backbone interact. energy: 1.878
local terms energy: -101.852975
where:
bonds (distance) C4'-P energy: -18.289
bonds (distance) P-C4' energy: -19.610
flat angles C4'-P-C4' energy: -26.527
flat angles P-C4'-P energy: -19.988
tors. eta vs tors. theta energy: -17.439
Dist. restrs. and SS energy: 3.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -277.848487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.848487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.633590 (E_RNA)
where:
Base-Base interactions energy: -181.729
where: short stacking energy: -69.487
Base-Backbone interact. energy: -0.859
local terms energy: -97.044993
where:
bonds (distance) C4'-P energy: -25.296
bonds (distance) P-C4' energy: -34.233
flat angles C4'-P-C4' energy: -21.643
flat angles P-C4'-P energy: -5.206
tors. eta vs tors. theta energy: -10.666
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: 1, replica: 2
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -456.228477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.228477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.498714 (E_RNA)
where:
Base-Base interactions energy: -320.400
where: short stacking energy: -130.422
Base-Backbone interact. energy: -1.098
local terms energy: -137.001333
where:
bonds (distance) C4'-P energy: -27.761
bonds (distance) P-C4' energy: -24.484
flat angles C4'-P-C4' energy: -29.055
flat angles P-C4'-P energy: -17.567
tors. eta vs tors. theta energy: -38.135
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: 2, replica: 4
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -452.242375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.242375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.695149 (E_RNA)
where:
Base-Base interactions energy: -318.772
where: short stacking energy: -125.575
Base-Backbone interact. energy: -1.094
local terms energy: -134.829172
where:
bonds (distance) C4'-P energy: -26.307
bonds (distance) P-C4' energy: -25.084
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -14.600
tors. eta vs tors. theta energy: -37.959
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -414.470450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.470450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.849375 (E_RNA)
where:
Base-Base interactions energy: -297.783
where: short stacking energy: -129.649
Base-Backbone interact. energy: -0.145
local terms energy: -120.921564
where:
bonds (distance) C4'-P energy: -19.954
bonds (distance) P-C4' energy: -20.593
flat angles C4'-P-C4' energy: -25.322
flat angles P-C4'-P energy: -18.829
tors. eta vs tors. theta energy: -36.224
Dist. restrs. and SS energy: 4.379 (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: 3
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -395.129506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.129506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.415644 (E_RNA)
where:
Base-Base interactions energy: -276.130
where: short stacking energy: -115.531
Base-Backbone interact. energy: -0.274
local terms energy: -123.012401
where:
bonds (distance) C4'-P energy: -32.024
bonds (distance) P-C4' energy: -24.766
flat angles C4'-P-C4' energy: -24.149
flat angles P-C4'-P energy: -16.412
tors. eta vs tors. theta energy: -25.661
Dist. restrs. and SS energy: 4.286 (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: 7
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -368.198020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.198020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.117843 (E_RNA)
where:
Base-Base interactions energy: -257.488
where: short stacking energy: -97.958
Base-Backbone interact. energy: -1.773
local terms energy: -109.856815
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -22.857
flat angles C4'-P-C4' energy: -22.693
flat angles P-C4'-P energy: -14.718
tors. eta vs tors. theta energy: -23.540
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: 6, replica: 8
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -278.647291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.647291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.982058 (E_RNA)
where:
Base-Base interactions energy: -178.958
where: short stacking energy: -70.501
Base-Backbone interact. energy: 5.227
local terms energy: -111.476111
where:
bonds (distance) C4'-P energy: -25.980
bonds (distance) P-C4' energy: -29.214
flat angles C4'-P-C4' energy: -27.462
flat angles P-C4'-P energy: -17.629
tors. eta vs tors. theta energy: -11.192
Dist. restrs. and SS energy: 4.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -281.486329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.486329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.762749 (E_RNA)
where:
Base-Base interactions energy: -179.110
where: short stacking energy: -72.056
Base-Backbone interact. energy: -0.979
local terms energy: -102.674127
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -22.913
flat angles C4'-P-C4' energy: -18.478
flat angles P-C4'-P energy: -14.461
tors. eta vs tors. theta energy: -19.539
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -286.886516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.886516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.038189 (E_RNA)
where:
Base-Base interactions energy: -186.709
where: short stacking energy: -83.444
Base-Backbone interact. energy: -0.556
local terms energy: -101.773568
where:
bonds (distance) C4'-P energy: -25.506
bonds (distance) P-C4' energy: -17.066
flat angles C4'-P-C4' energy: -28.431
flat angles P-C4'-P energy: -17.292
tors. eta vs tors. theta energy: -13.478
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -450.331328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.331328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.337032 (E_RNA)
where:
Base-Base interactions energy: -318.581
where: short stacking energy: -135.347
Base-Backbone interact. energy: -0.897
local terms energy: -133.478248
where:
bonds (distance) C4'-P energy: -27.330
bonds (distance) P-C4' energy: -27.499
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -15.908
tors. eta vs tors. theta energy: -32.971
Dist. restrs. and SS energy: 2.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -428.959708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.959708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.242827 (E_RNA)
where:
Base-Base interactions energy: -293.951
where: short stacking energy: -125.132
Base-Backbone interact. energy: -2.241
local terms energy: -135.051393
where:
bonds (distance) C4'-P energy: -22.257
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -34.630
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -418.728333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.728333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.376139 (E_RNA)
where:
Base-Base interactions energy: -303.147
where: short stacking energy: -131.552
Base-Backbone interact. energy: -0.667
local terms energy: -118.562086
where:
bonds (distance) C4'-P energy: -15.873
bonds (distance) P-C4' energy: -22.968
flat angles C4'-P-C4' energy: -25.260
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -34.932
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: 3
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -396.128697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.128697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.169629 (E_RNA)
where:
Base-Base interactions energy: -292.306
where: short stacking energy: -119.113
Base-Backbone interact. energy: -2.422
local terms energy: -106.442007
where:
bonds (distance) C4'-P energy: -11.096
bonds (distance) P-C4' energy: -23.428
flat angles C4'-P-C4' energy: -23.291
flat angles P-C4'-P energy: -18.540
tors. eta vs tors. theta energy: -30.088
Dist. restrs. and SS energy: 5.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -369.754487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.754487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.957984 (E_RNA)
where:
Base-Base interactions energy: -253.307
where: short stacking energy: -102.540
Base-Backbone interact. energy: 0.452
local terms energy: -119.103405
where:
bonds (distance) C4'-P energy: -26.261
bonds (distance) P-C4' energy: -24.107
flat angles C4'-P-C4' energy: -22.547
flat angles P-C4'-P energy: -16.925
tors. eta vs tors. theta energy: -29.264
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -293.461672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.461672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.030473 (E_RNA)
where:
Base-Base interactions energy: -202.138
where: short stacking energy: -83.930
Base-Backbone interact. energy: -0.310
local terms energy: -93.656205
where:
bonds (distance) C4'-P energy: -27.060
bonds (distance) P-C4' energy: -18.990
flat angles C4'-P-C4' energy: -17.006
flat angles P-C4'-P energy: -17.463
tors. eta vs tors. theta energy: -13.139
Dist. restrs. and SS energy: 1.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -279.939227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.939227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.195781 (E_RNA)
where:
Base-Base interactions energy: -182.818
where: short stacking energy: -71.692
Base-Backbone interact. energy: -0.262
local terms energy: -98.115936
where:
bonds (distance) C4'-P energy: -22.021
bonds (distance) P-C4' energy: -22.865
flat angles C4'-P-C4' energy: -17.393
flat angles P-C4'-P energy: -15.516
tors. eta vs tors. theta energy: -20.321
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -266.452569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.452569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.491070 (E_RNA)
where:
Base-Base interactions energy: -174.177
where: short stacking energy: -73.928
Base-Backbone interact. energy: 0.579
local terms energy: -96.893536
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -26.366
flat angles C4'-P-C4' energy: -18.953
flat angles P-C4'-P energy: -16.546
tors. eta vs tors. theta energy: -12.367
Dist. restrs. and SS energy: 4.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -458.590248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.590248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.660430 (E_RNA)
where:
Base-Base interactions energy: -318.522
where: short stacking energy: -127.585
Base-Backbone interact. energy: -1.929
local terms energy: -140.208794
where:
bonds (distance) C4'-P energy: -30.009
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -30.376
flat angles P-C4'-P energy: -18.657
tors. eta vs tors. theta energy: -33.452
Dist. restrs. and SS energy: 2.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -418.481454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.481454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.871919 (E_RNA)
where:
Base-Base interactions energy: -302.082
where: short stacking energy: -125.708
Base-Backbone interact. energy: -0.642
local terms energy: -118.147856
where:
bonds (distance) C4'-P energy: -19.380
bonds (distance) P-C4' energy: -25.401
flat angles C4'-P-C4' energy: -23.158
flat angles P-C4'-P energy: -18.726
tors. eta vs tors. theta energy: -31.482
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -420.436376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.436376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.798033 (E_RNA)
where:
Base-Base interactions energy: -300.538
where: short stacking energy: -132.848
Base-Backbone interact. energy: 1.143
local terms energy: -124.722475
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -19.311
flat angles C4'-P-C4' energy: -27.819
flat angles P-C4'-P energy: -20.036
tors. eta vs tors. theta energy: -30.984
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -390.170198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.170198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.179321 (E_RNA)
where:
Base-Base interactions energy: -271.653
where: short stacking energy: -108.033
Base-Backbone interact. energy: -0.360
local terms energy: -124.166337
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -25.406
flat angles C4'-P-C4' energy: -30.188
flat angles P-C4'-P energy: -15.586
tors. eta vs tors. theta energy: -26.859
Dist. restrs. and SS energy: 6.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -364.610145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.610145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.787046 (E_RNA)
where:
Base-Base interactions energy: -248.251
where: short stacking energy: -104.327
Base-Backbone interact. energy: -0.227
local terms energy: -125.308993
where:
bonds (distance) C4'-P energy: -27.337
bonds (distance) P-C4' energy: -23.225
flat angles C4'-P-C4' energy: -27.491
flat angles P-C4'-P energy: -19.588
tors. eta vs tors. theta energy: -27.668
Dist. restrs. and SS energy: 9.177 (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: 8
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -291.984497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.984497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.079088 (E_RNA)
where:
Base-Base interactions energy: -192.402
where: short stacking energy: -88.530
Base-Backbone interact. energy: -0.428
local terms energy: -100.249114
where:
bonds (distance) C4'-P energy: -20.736
bonds (distance) P-C4' energy: -25.151
flat angles C4'-P-C4' energy: -18.471
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -13.701
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: 7, replica: 6
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -291.635380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.635380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.013432 (E_RNA)
where:
Base-Base interactions energy: -189.233
where: short stacking energy: -83.707
Base-Backbone interact. energy: -0.365
local terms energy: -105.834100
where:
bonds (distance) C4'-P energy: -25.981
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -25.382
flat angles P-C4'-P energy: -10.746
tors. eta vs tors. theta energy: -20.290
Dist. restrs. and SS energy: 3.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -253.303206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.303206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.573572 (E_RNA)
where:
Base-Base interactions energy: -173.852
where: short stacking energy: -70.818
Base-Backbone interact. energy: -0.208
local terms energy: -85.514241
where:
bonds (distance) C4'-P energy: -23.811
bonds (distance) P-C4' energy: -18.779
flat angles C4'-P-C4' energy: -20.975
flat angles P-C4'-P energy: -14.918
tors. eta vs tors. theta energy: -7.031
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -473.950256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.950256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.045787 (E_RNA)
where:
Base-Base interactions energy: -326.143
where: short stacking energy: -137.931
Base-Backbone interact. energy: -1.220
local terms energy: -148.683119
where:
bonds (distance) C4'-P energy: -31.382
bonds (distance) P-C4' energy: -31.406
flat angles C4'-P-C4' energy: -27.663
flat angles P-C4'-P energy: -20.122
tors. eta vs tors. theta energy: -38.111
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -423.569228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.569228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.536110 (E_RNA)
where:
Base-Base interactions energy: -287.433
where: short stacking energy: -118.436
Base-Backbone interact. energy: -1.459
local terms energy: -136.644098
where:
bonds (distance) C4'-P energy: -27.230
bonds (distance) P-C4' energy: -29.301
flat angles C4'-P-C4' energy: -32.276
flat angles P-C4'-P energy: -13.725
tors. eta vs tors. theta energy: -34.113
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -421.848197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.848197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.860112 (E_RNA)
where:
Base-Base interactions energy: -293.300
where: short stacking energy: -120.213
Base-Backbone interact. energy: -0.614
local terms energy: -130.915185
where:
bonds (distance) C4'-P energy: -27.056
bonds (distance) P-C4' energy: -28.782
flat angles C4'-P-C4' energy: -24.718
flat angles P-C4'-P energy: -17.810
tors. eta vs tors. theta energy: -32.550
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -394.208237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.208237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.595748 (E_RNA)
where:
Base-Base interactions energy: -275.526
where: short stacking energy: -113.912
Base-Backbone interact. energy: -0.503
local terms energy: -125.567029
where:
bonds (distance) C4'-P energy: -24.366
bonds (distance) P-C4' energy: -23.667
flat angles C4'-P-C4' energy: -26.123
flat angles P-C4'-P energy: -20.698
tors. eta vs tors. theta energy: -30.714
Dist. restrs. and SS energy: 7.388 (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: 7
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -351.598484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.598484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.580966 (E_RNA)
where:
Base-Base interactions energy: -238.751
where: short stacking energy: -100.077
Base-Backbone interact. energy: -0.718
local terms energy: -114.111538
where:
bonds (distance) C4'-P energy: -20.495
bonds (distance) P-C4' energy: -30.569
flat angles C4'-P-C4' energy: -20.473
flat angles P-C4'-P energy: -14.445
tors. eta vs tors. theta energy: -28.130
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -287.126354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.126354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.707853 (E_RNA)
where:
Base-Base interactions energy: -188.536
where: short stacking energy: -78.975
Base-Backbone interact. energy: -0.574
local terms energy: -100.597681
where:
bonds (distance) C4'-P energy: -27.766
bonds (distance) P-C4' energy: -20.438
flat angles C4'-P-C4' energy: -22.771
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -16.161
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: 7, replica: 5
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -297.544999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.544999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.677261 (E_RNA)
where:
Base-Base interactions energy: -192.582
where: short stacking energy: -92.652
Base-Backbone interact. energy: -2.136
local terms energy: -104.958646
where:
bonds (distance) C4'-P energy: -21.925
bonds (distance) P-C4' energy: -21.023
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -13.534
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -291.406414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.406414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.093068 (E_RNA)
where:
Base-Base interactions energy: -192.884
where: short stacking energy: -92.116
Base-Backbone interact. energy: -0.773
local terms energy: -99.435217
where:
bonds (distance) C4'-P energy: -25.698
bonds (distance) P-C4' energy: -27.449
flat angles C4'-P-C4' energy: -16.830
flat angles P-C4'-P energy: -7.324
tors. eta vs tors. theta energy: -22.134
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -466.924238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.924238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.365446 (E_RNA)
where:
Base-Base interactions energy: -323.984
where: short stacking energy: -127.998
Base-Backbone interact. energy: -1.781
local terms energy: -144.432827
where:
bonds (distance) C4'-P energy: -32.499
bonds (distance) P-C4' energy: -31.219
flat angles C4'-P-C4' energy: -27.785
flat angles P-C4'-P energy: -17.963
tors. eta vs tors. theta energy: -34.967
Dist. restrs. and SS energy: 2.441 (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: 2
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -409.258062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.258062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.435301 (E_RNA)
where:
Base-Base interactions energy: -280.235
where: short stacking energy: -122.002
Base-Backbone interact. energy: -1.138
local terms energy: -130.062326
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -29.657
flat angles C4'-P-C4' energy: -33.562
flat angles P-C4'-P energy: -17.272
tors. eta vs tors. theta energy: -24.425
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: 3, replica: 1
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -407.827746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.827746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.692972 (E_RNA)
where:
Base-Base interactions energy: -292.505
where: short stacking energy: -115.905
Base-Backbone interact. energy: -0.683
local terms energy: -116.505460
where:
bonds (distance) C4'-P energy: -14.403
bonds (distance) P-C4' energy: -28.713
flat angles C4'-P-C4' energy: -22.348
flat angles P-C4'-P energy: -18.216
tors. eta vs tors. theta energy: -32.825
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: 4, replica: 7
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -384.480175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.480175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.846049 (E_RNA)
where:
Base-Base interactions energy: -267.891
where: short stacking energy: -115.219
Base-Backbone interact. energy: -3.903
local terms energy: -114.052751
where:
bonds (distance) C4'-P energy: -21.868
bonds (distance) P-C4' energy: -21.959
flat angles C4'-P-C4' energy: -27.925
flat angles P-C4'-P energy: -10.026
tors. eta vs tors. theta energy: -32.274
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: 473
Temperature: 1.157143
Total energy: -389.225616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.225616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.343365 (E_RNA)
where:
Base-Base interactions energy: -271.814
where: short stacking energy: -108.224
Base-Backbone interact. energy: -0.677
local terms energy: -123.852469
where:
bonds (distance) C4'-P energy: -26.608
bonds (distance) P-C4' energy: -29.010
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -10.147
tors. eta vs tors. theta energy: -25.805
Dist. restrs. and SS energy: 7.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -298.988315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.988315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.725478 (E_RNA)
where:
Base-Base interactions energy: -193.138
where: short stacking energy: -90.614
Base-Backbone interact. energy: -0.895
local terms energy: -106.754200
where:
bonds (distance) C4'-P energy: -17.686
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -24.241
flat angles P-C4'-P energy: -13.770
tors. eta vs tors. theta energy: -22.140
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -272.797467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.797467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.205224 (E_RNA)
where:
Base-Base interactions energy: -173.093
where: short stacking energy: -68.730
Base-Backbone interact. energy: 0.608
local terms energy: -105.719950
where:
bonds (distance) C4'-P energy: -27.046
bonds (distance) P-C4' energy: -28.950
flat angles C4'-P-C4' energy: -23.035
flat angles P-C4'-P energy: -15.945
tors. eta vs tors. theta energy: -10.744
Dist. restrs. and SS energy: 5.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -283.388388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.388388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.005278 (E_RNA)
where:
Base-Base interactions energy: -176.275
where: short stacking energy: -79.747
Base-Backbone interact. energy: -0.546
local terms energy: -107.292585
where:
bonds (distance) C4'-P energy: -20.792
bonds (distance) P-C4' energy: -27.893
flat angles C4'-P-C4' energy: -24.425
flat angles P-C4'-P energy: -16.931
tors. eta vs tors. theta energy: -17.252
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -467.011436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.011436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.120640 (E_RNA)
where:
Base-Base interactions energy: -329.267
where: short stacking energy: -130.329
Base-Backbone interact. energy: -1.363
local terms energy: -138.491212
where:
bonds (distance) C4'-P energy: -23.053
bonds (distance) P-C4' energy: -28.573
flat angles C4'-P-C4' energy: -29.114
flat angles P-C4'-P energy: -23.060
tors. eta vs tors. theta energy: -34.692
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -419.356319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.356319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.515687 (E_RNA)
where:
Base-Base interactions energy: -293.544
where: short stacking energy: -117.829
Base-Backbone interact. energy: -0.669
local terms energy: -127.483757
where:
bonds (distance) C4'-P energy: -27.321
bonds (distance) P-C4' energy: -32.537
flat angles C4'-P-C4' energy: -23.057
flat angles P-C4'-P energy: -17.996
tors. eta vs tors. theta energy: -26.573
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -416.548612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.548612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.893128 (E_RNA)
where:
Base-Base interactions energy: -288.300
where: short stacking energy: -121.870
Base-Backbone interact. energy: -0.270
local terms energy: -129.323026
where:
bonds (distance) C4'-P energy: -24.808
bonds (distance) P-C4' energy: -26.152
flat angles C4'-P-C4' energy: -30.874
flat angles P-C4'-P energy: -14.461
tors. eta vs tors. theta energy: -33.028
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: 4, replica: 7
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -376.090898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.090898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.751095 (E_RNA)
where:
Base-Base interactions energy: -254.743
where: short stacking energy: -121.898
Base-Backbone interact. energy: -0.402
local terms energy: -124.863185
where:
bonds (distance) C4'-P energy: -21.644
bonds (distance) P-C4' energy: -25.362
flat angles C4'-P-C4' energy: -27.286
flat angles P-C4'-P energy: -13.481
tors. eta vs tors. theta energy: -37.091
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -373.471174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.471174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.782721 (E_RNA)
where:
Base-Base interactions energy: -269.661
where: short stacking energy: -106.618
Base-Backbone interact. energy: -0.458
local terms energy: -111.016302
where:
bonds (distance) C4'-P energy: -16.143
bonds (distance) P-C4' energy: -26.085
flat angles C4'-P-C4' energy: -28.917
flat angles P-C4'-P energy: -12.153
tors. eta vs tors. theta energy: -27.719
Dist. restrs. and SS energy: 7.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -296.197514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.197514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.609403 (E_RNA)
where:
Base-Base interactions energy: -208.134
where: short stacking energy: -95.309
Base-Backbone interact. energy: -0.716
local terms energy: -88.975919
where:
bonds (distance) C4'-P energy: -21.945
bonds (distance) P-C4' energy: -11.952
flat angles C4'-P-C4' energy: -24.007
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: -16.544
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -268.281529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.281529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.149286 (E_RNA)
where:
Base-Base interactions energy: -171.485
where: short stacking energy: -70.973
Base-Backbone interact. energy: 1.049
local terms energy: -103.328153
where:
bonds (distance) C4'-P energy: -26.938
bonds (distance) P-C4' energy: -19.395
flat angles C4'-P-C4' energy: -24.190
flat angles P-C4'-P energy: -21.099
tors. eta vs tors. theta energy: -11.706
Dist. restrs. and SS energy: 4.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -280.267913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.267913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.413109 (E_RNA)
where:
Base-Base interactions energy: -174.084
where: short stacking energy: -72.244
Base-Backbone interact. energy: -0.304
local terms energy: -108.025674
where:
bonds (distance) C4'-P energy: -22.034
bonds (distance) P-C4' energy: -30.395
flat angles C4'-P-C4' energy: -23.635
flat angles P-C4'-P energy: -15.970
tors. eta vs tors. theta energy: -15.991
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: 1, replica: 4
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -463.570686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.570686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.548200 (E_RNA)
where:
Base-Base interactions energy: -331.132
where: short stacking energy: -130.243
Base-Backbone interact. energy: -1.385
local terms energy: -133.063377
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -26.175
flat angles C4'-P-C4' energy: -28.696
flat angles P-C4'-P energy: -14.441
tors. eta vs tors. theta energy: -38.162
Dist. restrs. and SS energy: 1.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -413.862097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.862097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.891864 (E_RNA)
where:
Base-Base interactions energy: -287.662
where: short stacking energy: -108.686
Base-Backbone interact. energy: -0.678
local terms energy: -127.551406
where:
bonds (distance) C4'-P energy: -29.209
bonds (distance) P-C4' energy: -20.888
flat angles C4'-P-C4' energy: -27.076
flat angles P-C4'-P energy: -22.301
tors. eta vs tors. theta energy: -28.077
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -409.307629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.307629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.115708 (E_RNA)
where:
Base-Base interactions energy: -286.692
where: short stacking energy: -116.692
Base-Backbone interact. energy: -0.780
local terms energy: -124.644613
where:
bonds (distance) C4'-P energy: -25.458
bonds (distance) P-C4' energy: -25.783
flat angles C4'-P-C4' energy: -25.226
flat angles P-C4'-P energy: -15.475
tors. eta vs tors. theta energy: -32.703
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: 4, replica: 3
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -387.141311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.141311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.163519 (E_RNA)
where:
Base-Base interactions energy: -275.210
where: short stacking energy: -111.947
Base-Backbone interact. energy: -1.844
local terms energy: -118.109780
where:
bonds (distance) C4'-P energy: -24.312
bonds (distance) P-C4' energy: -25.178
flat angles C4'-P-C4' energy: -27.179
flat angles P-C4'-P energy: -17.870
tors. eta vs tors. theta energy: -23.570
Dist. restrs. and SS energy: 8.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -358.791398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.791398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.565436 (E_RNA)
where:
Base-Base interactions energy: -241.228
where: short stacking energy: -103.430
Base-Backbone interact. energy: -0.025
local terms energy: -120.312893
where:
bonds (distance) C4'-P energy: -28.469
bonds (distance) P-C4' energy: -23.673
flat angles C4'-P-C4' energy: -28.947
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: -24.697
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: 6, replica: 8
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -287.862648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.862648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.620401 (E_RNA)
where:
Base-Base interactions energy: -197.054
where: short stacking energy: -80.927
Base-Backbone interact. energy: -0.862
local terms energy: -94.450668
where:
bonds (distance) C4'-P energy: -10.180
bonds (distance) P-C4' energy: -33.012
flat angles C4'-P-C4' energy: -21.546
flat angles P-C4'-P energy: -10.507
tors. eta vs tors. theta energy: -19.206
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.746 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -297.832639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.832639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.950160 (E_RNA)
where:
Base-Base interactions energy: -186.771
where: short stacking energy: -85.916
Base-Backbone interact. energy: -0.310
local terms energy: -113.134532
where:
bonds (distance) C4'-P energy: -28.754
bonds (distance) P-C4' energy: -27.614
flat angles C4'-P-C4' energy: -26.550
flat angles P-C4'-P energy: -11.662
tors. eta vs tors. theta energy: -18.555
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -258.025753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.025753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.324321 (E_RNA)
where:
Base-Base interactions energy: -169.520
where: short stacking energy: -78.706
Base-Backbone interact. energy: 0.157
local terms energy: -89.961145
where:
bonds (distance) C4'-P energy: -14.196
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -21.775
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -18.304
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -471.778878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.778878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.764873 (E_RNA)
where:
Base-Base interactions energy: -327.429
where: short stacking energy: -138.082
Base-Backbone interact. energy: -0.688
local terms energy: -145.647978
where:
bonds (distance) C4'-P energy: -27.591
bonds (distance) P-C4' energy: -31.030
flat angles C4'-P-C4' energy: -30.900
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -34.762
Dist. restrs. and SS energy: 1.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -412.587203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.587203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.438628 (E_RNA)
where:
Base-Base interactions energy: -285.598
where: short stacking energy: -119.925
Base-Backbone interact. energy: -1.170
local terms energy: -127.670988
where:
bonds (distance) C4'-P energy: -25.230
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -25.875
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -26.150
Dist. restrs. and SS energy: 1.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -414.078484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.078484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.052536 (E_RNA)
where:
Base-Base interactions energy: -281.606
where: short stacking energy: -111.389
Base-Backbone interact. energy: -0.302
local terms energy: -134.144823
where:
bonds (distance) C4'-P energy: -28.327
bonds (distance) P-C4' energy: -23.256
flat angles C4'-P-C4' energy: -29.598
flat angles P-C4'-P energy: -20.593
tors. eta vs tors. theta energy: -32.370
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -386.025243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.025243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.666912 (E_RNA)
where:
Base-Base interactions energy: -266.649
where: short stacking energy: -112.980
Base-Backbone interact. energy: -0.819
local terms energy: -125.198776
where:
bonds (distance) C4'-P energy: -29.031
bonds (distance) P-C4' energy: -26.367
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -13.072
tors. eta vs tors. theta energy: -26.548
Dist. restrs. and SS energy: 6.642 (S_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: 476
Temperature: 1.157143
Total energy: -374.127193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.127193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.760593 (E_RNA)
where:
Base-Base interactions energy: -246.780
where: short stacking energy: -107.921
Base-Backbone interact. energy: -0.724
local terms energy: -134.256382
where:
bonds (distance) C4'-P energy: -25.148
bonds (distance) P-C4' energy: -31.863
flat angles C4'-P-C4' energy: -30.507
flat angles P-C4'-P energy: -18.697
tors. eta vs tors. theta energy: -28.041
Dist. restrs. and SS energy: 7.633 (S_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: 476
Temperature: 1.221429
Total energy: -309.136471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.136471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.850721 (E_RNA)
where:
Base-Base interactions energy: -204.547
where: short stacking energy: -91.717
Base-Backbone interact. energy: -0.391
local terms energy: -106.869720
where:
bonds (distance) C4'-P energy: -22.571
bonds (distance) P-C4' energy: -18.172
flat angles C4'-P-C4' energy: -27.444
flat angles P-C4'-P energy: -20.458
tors. eta vs tors. theta energy: -18.225
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -278.591882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.591882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.659918 (E_RNA)
where:
Base-Base interactions energy: -174.477
where: short stacking energy: -74.124
Base-Backbone interact. energy: -0.723
local terms energy: -104.459783
where:
bonds (distance) C4'-P energy: -22.421
bonds (distance) P-C4' energy: -18.796
flat angles C4'-P-C4' energy: -28.631
flat angles P-C4'-P energy: -14.275
tors. eta vs tors. theta energy: -20.337
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -281.241685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.241685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.675058 (E_RNA)
where:
Base-Base interactions energy: -201.547
where: short stacking energy: -98.505
Base-Backbone interact. energy: 0.259
local terms energy: -83.387973
where:
bonds (distance) C4'-P energy: -12.584
bonds (distance) P-C4' energy: -12.645
flat angles C4'-P-C4' energy: -24.906
flat angles P-C4'-P energy: -16.273
tors. eta vs tors. theta energy: -16.980
Dist. restrs. and SS energy: 3.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -454.364644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.364644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.064266 (E_RNA)
where:
Base-Base interactions energy: -326.502
where: short stacking energy: -130.776
Base-Backbone interact. energy: -0.137
local terms energy: -131.097582
where:
bonds (distance) C4'-P energy: -23.658
bonds (distance) P-C4' energy: -30.038
flat angles C4'-P-C4' energy: -28.972
flat angles P-C4'-P energy: -17.750
tors. eta vs tors. theta energy: -30.680
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -433.221514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.221514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.910965 (E_RNA)
where:
Base-Base interactions energy: -300.219
where: short stacking energy: -134.534
Base-Backbone interact. energy: -0.251
local terms energy: -134.441309
where:
bonds (distance) C4'-P energy: -25.300
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -16.708
tors. eta vs tors. theta energy: -35.614
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: 3, replica: 2
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -417.214477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.214477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.224716 (E_RNA)
where:
Base-Base interactions energy: -296.619
where: short stacking energy: -124.649
Base-Backbone interact. energy: -0.105
local terms energy: -122.500159
where:
bonds (distance) C4'-P energy: -23.027
bonds (distance) P-C4' energy: -25.273
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -13.561
tors. eta vs tors. theta energy: -32.385
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -392.905932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.905932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.713279 (E_RNA)
where:
Base-Base interactions energy: -278.509
where: short stacking energy: -122.566
Base-Backbone interact. energy: -1.236
local terms energy: -119.968192
where:
bonds (distance) C4'-P energy: -27.369
bonds (distance) P-C4' energy: -15.385
flat angles C4'-P-C4' energy: -26.383
flat angles P-C4'-P energy: -19.465
tors. eta vs tors. theta energy: -31.366
Dist. restrs. and SS energy: 6.807 (S_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: 477
Temperature: 1.157143
Total energy: -364.338996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.338996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.917001 (E_RNA)
where:
Base-Base interactions energy: -258.910
where: short stacking energy: -111.008
Base-Backbone interact. energy: -1.909
local terms energy: -104.098770
where:
bonds (distance) C4'-P energy: -13.202
bonds (distance) P-C4' energy: -25.632
flat angles C4'-P-C4' energy: -22.341
flat angles P-C4'-P energy: -17.172
tors. eta vs tors. theta energy: -25.751
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -277.960069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.960069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.420611 (E_RNA)
where:
Base-Base interactions energy: -180.800
where: short stacking energy: -80.420
Base-Backbone interact. energy: -0.217
local terms energy: -105.403650
where:
bonds (distance) C4'-P energy: -25.735
bonds (distance) P-C4' energy: -27.083
flat angles C4'-P-C4' energy: -29.936
flat angles P-C4'-P energy: -12.342
tors. eta vs tors. theta energy: -10.308
Dist. restrs. and SS energy: 8.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -272.141044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.141044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.305688 (E_RNA)
where:
Base-Base interactions energy: -186.445
where: short stacking energy: -80.585
Base-Backbone interact. energy: -1.676
local terms energy: -86.184672
where:
bonds (distance) C4'-P energy: -20.668
bonds (distance) P-C4' energy: -20.597
flat angles C4'-P-C4' energy: -20.353
flat angles P-C4'-P energy: -13.664
tors. eta vs tors. theta energy: -10.902
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: 8, replica: 6
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -267.775408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.775408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.329434 (E_RNA)
where:
Base-Base interactions energy: -173.316
where: short stacking energy: -78.544
Base-Backbone interact. energy: -0.481
local terms energy: -98.398340
where:
bonds (distance) C4'-P energy: -18.382
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -26.502
flat angles P-C4'-P energy: -7.647
tors. eta vs tors. theta energy: -15.978
Dist. restrs. and SS energy: 3.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -455.301849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.301849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.760360 (E_RNA)
where:
Base-Base interactions energy: -312.326
where: short stacking energy: -119.904
Base-Backbone interact. energy: -2.099
local terms energy: -142.334648
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -30.463
flat angles C4'-P-C4' energy: -29.791
flat angles P-C4'-P energy: -22.183
tors. eta vs tors. theta energy: -34.665
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -429.696931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.696931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.665574 (E_RNA)
where:
Base-Base interactions energy: -291.594
where: short stacking energy: -127.549
Base-Backbone interact. energy: -0.331
local terms energy: -139.740122
where:
bonds (distance) C4'-P energy: -28.054
bonds (distance) P-C4' energy: -26.620
flat angles C4'-P-C4' energy: -27.168
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -35.622
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: 3, replica: 2
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -418.965086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.965086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.597740 (E_RNA)
where:
Base-Base interactions energy: -289.344
where: short stacking energy: -126.210
Base-Backbone interact. energy: -0.241
local terms energy: -131.013157
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -29.634
flat angles C4'-P-C4' energy: -24.994
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -29.864
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -380.999777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.999777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.168937 (E_RNA)
where:
Base-Base interactions energy: -269.000
where: short stacking energy: -118.697
Base-Backbone interact. energy: 0.704
local terms energy: -121.872995
where:
bonds (distance) C4'-P energy: -22.532
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -27.930
flat angles P-C4'-P energy: -12.685
tors. eta vs tors. theta energy: -29.248
Dist. restrs. and SS energy: 9.169 (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: 7
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -380.516470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.516470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.741000 (E_RNA)
where:
Base-Base interactions energy: -258.266
where: short stacking energy: -104.428
Base-Backbone interact. energy: -0.984
local terms energy: -121.490979
where:
bonds (distance) C4'-P energy: -24.016
bonds (distance) P-C4' energy: -22.741
flat angles C4'-P-C4' energy: -29.198
flat angles P-C4'-P energy: -16.850
tors. eta vs tors. theta energy: -28.685
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: 6, replica: 5
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -309.238143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.238143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.525611 (E_RNA)
where:
Base-Base interactions energy: -205.009
where: short stacking energy: -86.345
Base-Backbone interact. energy: -2.037
local terms energy: -102.479762
where:
bonds (distance) C4'-P energy: -23.290
bonds (distance) P-C4' energy: -16.083
flat angles C4'-P-C4' energy: -25.296
flat angles P-C4'-P energy: -19.326
tors. eta vs tors. theta energy: -18.486
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: 7, replica: 6
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -282.132160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.132160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.108147 (E_RNA)
where:
Base-Base interactions energy: -181.205
where: short stacking energy: -75.479
Base-Backbone interact. energy: -0.165
local terms energy: -104.301163
where:
bonds (distance) C4'-P energy: -19.532
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -25.996
flat angles P-C4'-P energy: -15.523
tors. eta vs tors. theta energy: -13.976
Dist. restrs. and SS energy: 2.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -291.239343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.239343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.891556 (E_RNA)
where:
Base-Base interactions energy: -192.270
where: short stacking energy: -79.703
Base-Backbone interact. energy: -0.059
local terms energy: -100.279008
where:
bonds (distance) C4'-P energy: -21.819
bonds (distance) P-C4' energy: -27.473
flat angles C4'-P-C4' energy: -26.261
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -13.777
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -459.405812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.405812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.306629 (E_RNA)
where:
Base-Base interactions energy: -316.547
where: short stacking energy: -122.590
Base-Backbone interact. energy: -0.433
local terms energy: -145.544906
where:
bonds (distance) C4'-P energy: -30.844
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -33.334
flat angles P-C4'-P energy: -21.134
tors. eta vs tors. theta energy: -29.696
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -413.368137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.368137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.433819 (E_RNA)
where:
Base-Base interactions energy: -293.923
where: short stacking energy: -117.977
Base-Backbone interact. energy: 3.384
local terms energy: -124.894678
where:
bonds (distance) C4'-P energy: -28.658
bonds (distance) P-C4' energy: -22.613
flat angles C4'-P-C4' energy: -26.298
flat angles P-C4'-P energy: -17.413
tors. eta vs tors. theta energy: -29.912
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: 3, replica: 1
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -423.988101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.988101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.111237 (E_RNA)
where:
Base-Base interactions energy: -293.140
where: short stacking energy: -126.682
Base-Backbone interact. energy: -0.496
local terms energy: -132.475637
where:
bonds (distance) C4'-P energy: -26.616
bonds (distance) P-C4' energy: -25.762
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -17.103
tors. eta vs tors. theta energy: -32.248
Dist. restrs. and SS energy: 2.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -393.476801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.476801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.752019 (E_RNA)
where:
Base-Base interactions energy: -268.408
where: short stacking energy: -110.571
Base-Backbone interact. energy: -0.810
local terms energy: -124.537888
where:
bonds (distance) C4'-P energy: -28.402
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -23.519
flat angles P-C4'-P energy: -19.305
tors. eta vs tors. theta energy: -26.666
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -371.076670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.076670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.058567 (E_RNA)
where:
Base-Base interactions energy: -267.496
where: short stacking energy: -112.518
Base-Backbone interact. energy: -0.911
local terms energy: -113.652217
where:
bonds (distance) C4'-P energy: -10.670
bonds (distance) P-C4' energy: -30.968
flat angles C4'-P-C4' energy: -25.426
flat angles P-C4'-P energy: -15.792
tors. eta vs tors. theta energy: -30.796
Dist. restrs. and SS energy: 10.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -319.391192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.391192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.589337 (E_RNA)
where:
Base-Base interactions energy: -216.116
where: short stacking energy: -87.618
Base-Backbone interact. energy: -0.964
local terms energy: -103.509514
where:
bonds (distance) C4'-P energy: -25.064
bonds (distance) P-C4' energy: -22.312
flat angles C4'-P-C4' energy: -20.044
flat angles P-C4'-P energy: -13.842
tors. eta vs tors. theta energy: -22.248
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: 6
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -287.298786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.298786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.989193 (E_RNA)
where:
Base-Base interactions energy: -188.035
where: short stacking energy: -77.487
Base-Backbone interact. energy: -0.296
local terms energy: -101.672183
where:
bonds (distance) C4'-P energy: -28.369
bonds (distance) P-C4' energy: -19.443
flat angles C4'-P-C4' energy: -23.234
flat angles P-C4'-P energy: -15.657
tors. eta vs tors. theta energy: -14.969
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -289.655888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.655888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.645522 (E_RNA)
where:
Base-Base interactions energy: -186.743
where: short stacking energy: -81.022
Base-Backbone interact. energy: -0.465
local terms energy: -103.437658
where:
bonds (distance) C4'-P energy: -25.992
bonds (distance) P-C4' energy: -23.099
flat angles C4'-P-C4' energy: -25.558
flat angles P-C4'-P energy: -10.440
tors. eta vs tors. theta energy: -18.348
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -468.419501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.419501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.616480 (E_RNA)
where:
Base-Base interactions energy: -321.248
where: short stacking energy: -131.415
Base-Backbone interact. energy: -2.261
local terms energy: -147.107056
where:
bonds (distance) C4'-P energy: -28.579
bonds (distance) P-C4' energy: -28.969
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -32.821
Dist. restrs. and SS energy: 2.197 (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: 2
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -414.461854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.461854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.553809 (E_RNA)
where:
Base-Base interactions energy: -289.626
where: short stacking energy: -119.756
Base-Backbone interact. energy: -1.187
local terms energy: -125.740710
where:
bonds (distance) C4'-P energy: -15.832
bonds (distance) P-C4' energy: -23.695
flat angles C4'-P-C4' energy: -30.861
flat angles P-C4'-P energy: -22.496
tors. eta vs tors. theta energy: -32.857
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: 3, replica: 1
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -391.414108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.414108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.327915 (E_RNA)
where:
Base-Base interactions energy: -268.694
where: short stacking energy: -113.366
Base-Backbone interact. energy: 0.040
local terms energy: -124.674026
where:
bonds (distance) C4'-P energy: -25.529
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -23.528
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -26.522
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -376.956404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.956404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.629500 (E_RNA)
where:
Base-Base interactions energy: -260.942
where: short stacking energy: -107.103
Base-Backbone interact. energy: -1.361
local terms energy: -116.326382
where:
bonds (distance) C4'-P energy: -27.640
bonds (distance) P-C4' energy: -20.710
flat angles C4'-P-C4' energy: -28.685
flat angles P-C4'-P energy: -13.372
tors. eta vs tors. theta energy: -25.919
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -384.381153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.381153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.036695 (E_RNA)
where:
Base-Base interactions energy: -272.820
where: short stacking energy: -119.427
Base-Backbone interact. energy: -2.149
local terms energy: -117.409559
where:
bonds (distance) C4'-P energy: -21.748
bonds (distance) P-C4' energy: -22.710
flat angles C4'-P-C4' energy: -27.144
flat angles P-C4'-P energy: -20.202
tors. eta vs tors. theta energy: -25.606
Dist. restrs. and SS energy: 7.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -302.773997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.773997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.383932 (E_RNA)
where:
Base-Base interactions energy: -190.918
where: short stacking energy: -82.775
Base-Backbone interact. energy: -0.477
local terms energy: -111.989101
where:
bonds (distance) C4'-P energy: -27.371
bonds (distance) P-C4' energy: -29.756
flat angles C4'-P-C4' energy: -20.461
flat angles P-C4'-P energy: -14.824
tors. eta vs tors. theta energy: -19.577
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: 7, replica: 8
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -287.943883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.943883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.644997 (E_RNA)
where:
Base-Base interactions energy: -199.273
where: short stacking energy: -87.409
Base-Backbone interact. energy: -0.414
local terms energy: -88.958418
where:
bonds (distance) C4'-P energy: -23.385
bonds (distance) P-C4' energy: -19.573
flat angles C4'-P-C4' energy: -20.653
flat angles P-C4'-P energy: -12.471
tors. eta vs tors. theta energy: -12.877
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -282.097563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.097563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.392413 (E_RNA)
where:
Base-Base interactions energy: -183.905
where: short stacking energy: -75.462
Base-Backbone interact. energy: -0.264
local terms energy: -100.224051
where:
bonds (distance) C4'-P energy: -22.590
bonds (distance) P-C4' energy: -32.273
flat angles C4'-P-C4' energy: -21.952
flat angles P-C4'-P energy: -10.995
tors. eta vs tors. theta energy: -12.415
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -475.282498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.282498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.601181 (E_RNA)
where:
Base-Base interactions energy: -331.292
where: short stacking energy: -127.055
Base-Backbone interact. energy: -1.132
local terms energy: -145.176631
where:
bonds (distance) C4'-P energy: -28.353
bonds (distance) P-C4' energy: -29.209
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -36.975
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: 2, replica: 1
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -424.583697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.583697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.828380 (E_RNA)
where:
Base-Base interactions energy: -290.406
where: short stacking energy: -123.700
Base-Backbone interact. energy: 1.189
local terms energy: -138.610835
where:
bonds (distance) C4'-P energy: -31.693
bonds (distance) P-C4' energy: -27.568
flat angles C4'-P-C4' energy: -24.277
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -37.003
Dist. restrs. and SS energy: 3.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -406.581975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.581975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.686045 (E_RNA)
where:
Base-Base interactions energy: -279.578
where: short stacking energy: -125.946
Base-Backbone interact. energy: 0.355
local terms energy: -129.463261
where:
bonds (distance) C4'-P energy: -28.122
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -17.579
tors. eta vs tors. theta energy: -28.368
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: 4, replica: 3
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -393.356405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.356405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.387534 (E_RNA)
where:
Base-Base interactions energy: -283.986
where: short stacking energy: -117.824
Base-Backbone interact. energy: -0.242
local terms energy: -119.160260
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -21.963
flat angles C4'-P-C4' energy: -26.238
flat angles P-C4'-P energy: -12.594
tors. eta vs tors. theta energy: -30.275
Dist. restrs. and SS energy: 10.031 (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: 7
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -377.666744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.666744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.237727 (E_RNA)
where:
Base-Base interactions energy: -257.059
where: short stacking energy: -109.581
Base-Backbone interact. energy: -2.307
local terms energy: -122.871542
where:
bonds (distance) C4'-P energy: -20.148
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -28.648
flat angles P-C4'-P energy: -21.297
tors. eta vs tors. theta energy: -26.322
Dist. restrs. and SS energy: 4.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -303.977085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.977085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.347640 (E_RNA)
where:
Base-Base interactions energy: -184.419
where: short stacking energy: -76.221
Base-Backbone interact. energy: -0.965
local terms energy: -121.963619
where:
bonds (distance) C4'-P energy: -32.459
bonds (distance) P-C4' energy: -22.301
flat angles C4'-P-C4' energy: -28.839
flat angles P-C4'-P energy: -17.033
tors. eta vs tors. theta energy: -21.332
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: 7, replica: 8
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -290.243783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.243783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.998053 (E_RNA)
where:
Base-Base interactions energy: -195.812
where: short stacking energy: -81.040
Base-Backbone interact. energy: -1.310
local terms energy: -94.876412
where:
bonds (distance) C4'-P energy: -16.461
bonds (distance) P-C4' energy: -22.669
flat angles C4'-P-C4' energy: -28.178
flat angles P-C4'-P energy: -14.214
tors. eta vs tors. theta energy: -13.355
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -266.892374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.892374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.239282 (E_RNA)
where:
Base-Base interactions energy: -179.398
where: short stacking energy: -82.413
Base-Backbone interact. energy: -0.728
local terms energy: -89.113518
where:
bonds (distance) C4'-P energy: -23.487
bonds (distance) P-C4' energy: -21.869
flat angles C4'-P-C4' energy: -16.141
flat angles P-C4'-P energy: -15.695
tors. eta vs tors. theta energy: -11.922
Dist. restrs. and SS energy: 2.347 (S_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: 482
Temperature: 0.900000
Total energy: -454.684012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.684012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.962114 (E_RNA)
where:
Base-Base interactions energy: -318.962
where: short stacking energy: -133.954
Base-Backbone interact. energy: -2.100
local terms energy: -136.734564
where:
bonds (distance) C4'-P energy: -23.206
bonds (distance) P-C4' energy: -23.868
flat angles C4'-P-C4' energy: -30.251
flat angles P-C4'-P energy: -22.349
tors. eta vs tors. theta energy: -37.061
Dist. restrs. and SS energy: 2.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -429.415432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.415432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.909161 (E_RNA)
where:
Base-Base interactions energy: -291.672
where: short stacking energy: -123.435
Base-Backbone interact. energy: -0.740
local terms energy: -140.497189
where:
bonds (distance) C4'-P energy: -29.345
bonds (distance) P-C4' energy: -30.056
flat angles C4'-P-C4' energy: -30.530
flat angles P-C4'-P energy: -17.592
tors. eta vs tors. theta energy: -32.973
Dist. restrs. and SS energy: 3.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -402.122894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.122894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.282491 (E_RNA)
where:
Base-Base interactions energy: -276.544
where: short stacking energy: -121.626
Base-Backbone interact. energy: -0.126
local terms energy: -127.612561
where:
bonds (distance) C4'-P energy: -29.288
bonds (distance) P-C4' energy: -22.100
flat angles C4'-P-C4' energy: -29.522
flat angles P-C4'-P energy: -16.760
tors. eta vs tors. theta energy: -29.943
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: 4, replica: 3
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -386.771322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.771322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.319961 (E_RNA)
where:
Base-Base interactions energy: -276.367
where: short stacking energy: -109.722
Base-Backbone interact. energy: -1.398
local terms energy: -120.692718
where:
bonds (distance) C4'-P energy: -21.338
bonds (distance) P-C4' energy: -29.221
flat angles C4'-P-C4' energy: -24.288
flat angles P-C4'-P energy: -18.246
tors. eta vs tors. theta energy: -27.600
Dist. restrs. and SS energy: 10.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -372.192538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.192538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.724719 (E_RNA)
where:
Base-Base interactions energy: -266.096
where: short stacking energy: -113.476
Base-Backbone interact. energy: -3.715
local terms energy: -108.912824
where:
bonds (distance) C4'-P energy: -21.930
bonds (distance) P-C4' energy: -20.019
flat angles C4'-P-C4' energy: -27.353
flat angles P-C4'-P energy: -14.894
tors. eta vs tors. theta energy: -24.717
Dist. restrs. and SS energy: 6.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -319.013496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.013496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.515928 (E_RNA)
where:
Base-Base interactions energy: -202.363
where: short stacking energy: -92.319
Base-Backbone interact. energy: -0.307
local terms energy: -119.431770
where:
bonds (distance) C4'-P energy: -22.352
bonds (distance) P-C4' energy: -28.466
flat angles C4'-P-C4' energy: -29.656
flat angles P-C4'-P energy: -16.418
tors. eta vs tors. theta energy: -22.540
Dist. restrs. and SS energy: 2.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -289.294086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.294086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.108697 (E_RNA)
where:
Base-Base interactions energy: -184.307
where: short stacking energy: -82.152
Base-Backbone interact. energy: -0.131
local terms energy: -105.670240
where:
bonds (distance) C4'-P energy: -22.258
bonds (distance) P-C4' energy: -26.730
flat angles C4'-P-C4' energy: -24.408
flat angles P-C4'-P energy: -11.313
tors. eta vs tors. theta energy: -20.962
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -298.224727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.224727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.185832 (E_RNA)
where:
Base-Base interactions energy: -187.445
where: short stacking energy: -78.898
Base-Backbone interact. energy: -1.513
local terms energy: -114.707863
where:
bonds (distance) C4'-P energy: -29.192
bonds (distance) P-C4' energy: -32.358
flat angles C4'-P-C4' energy: -25.428
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -14.062
Dist. restrs. and SS energy: 4.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -465.755293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.755293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.801170 (E_RNA)
where:
Base-Base interactions energy: -324.248
where: short stacking energy: -137.842
Base-Backbone interact. energy: -1.134
local terms energy: -143.642447
where:
bonds (distance) C4'-P energy: -26.075
bonds (distance) P-C4' energy: -33.496
flat angles C4'-P-C4' energy: -25.648
flat angles P-C4'-P energy: -21.166
tors. eta vs tors. theta energy: -37.257
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -434.830079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.830079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.638173 (E_RNA)
where:
Base-Base interactions energy: -288.797
where: short stacking energy: -116.175
Base-Backbone interact. energy: -1.267
local terms energy: -146.574388
where:
bonds (distance) C4'-P energy: -32.252
bonds (distance) P-C4' energy: -30.657
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -16.683
tors. eta vs tors. theta energy: -36.187
Dist. restrs. and SS energy: 1.808 (S_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: 483
Temperature: 1.028571
Total energy: -413.883072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.883072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.146165 (E_RNA)
where:
Base-Base interactions energy: -281.180
where: short stacking energy: -130.851
Base-Backbone interact. energy: -0.414
local terms energy: -134.552640
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -32.073
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -17.410
tors. eta vs tors. theta energy: -28.928
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -374.546839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.546839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.829776 (E_RNA)
where:
Base-Base interactions energy: -268.377
where: short stacking energy: -111.147
Base-Backbone interact. energy: -0.866
local terms energy: -110.587186
where:
bonds (distance) C4'-P energy: -23.093
bonds (distance) P-C4' energy: -26.045
flat angles C4'-P-C4' energy: -20.621
flat angles P-C4'-P energy: -18.720
tors. eta vs tors. theta energy: -22.108
Dist. restrs. and SS energy: 5.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -358.601574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.601574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.243752 (E_RNA)
where:
Base-Base interactions energy: -257.880
where: short stacking energy: -97.272
Base-Backbone interact. energy: -0.770
local terms energy: -110.607190
where:
bonds (distance) C4'-P energy: -25.359
bonds (distance) P-C4' energy: -18.453
flat angles C4'-P-C4' energy: -26.075
flat angles P-C4'-P energy: -17.206
tors. eta vs tors. theta energy: -23.515
Dist. restrs. and SS energy: 10.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -351.074277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.074277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.292828 (E_RNA)
where:
Base-Base interactions energy: -235.359
where: short stacking energy: -115.798
Base-Backbone interact. energy: -0.885
local terms energy: -118.048281
where:
bonds (distance) C4'-P energy: -23.200
bonds (distance) P-C4' energy: -29.739
flat angles C4'-P-C4' energy: -26.309
flat angles P-C4'-P energy: -11.638
tors. eta vs tors. theta energy: -27.162
Dist. restrs. and SS energy: 3.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -284.897971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.897971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.993711 (E_RNA)
where:
Base-Base interactions energy: -190.316
where: short stacking energy: -68.151
Base-Backbone interact. energy: -0.201
local terms energy: -97.477277
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -24.700
flat angles C4'-P-C4' energy: -26.248
flat angles P-C4'-P energy: -16.674
tors. eta vs tors. theta energy: -10.793
Dist. restrs. and SS energy: 3.096 (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: 8
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -263.020416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.020416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.319015 (E_RNA)
where:
Base-Base interactions energy: -180.511
where: short stacking energy: -71.032
Base-Backbone interact. energy: -0.370
local terms energy: -82.437394
where:
bonds (distance) C4'-P energy: -21.438
bonds (distance) P-C4' energy: -20.597
flat angles C4'-P-C4' energy: -15.817
flat angles P-C4'-P energy: -13.084
tors. eta vs tors. theta energy: -11.502
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -461.585426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.585426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.978733 (E_RNA)
where:
Base-Base interactions energy: -325.260
where: short stacking energy: -130.268
Base-Backbone interact. energy: -2.325
local terms energy: -136.910539
where:
bonds (distance) C4'-P energy: -22.850
bonds (distance) P-C4' energy: -31.223
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -22.128
tors. eta vs tors. theta energy: -31.714
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -438.089486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.089486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.482602 (E_RNA)
where:
Base-Base interactions energy: -294.807
where: short stacking energy: -127.302
Base-Backbone interact. energy: -0.817
local terms energy: -145.858780
where:
bonds (distance) C4'-P energy: -30.003
bonds (distance) P-C4' energy: -30.911
flat angles C4'-P-C4' energy: -29.689
flat angles P-C4'-P energy: -16.540
tors. eta vs tors. theta energy: -38.716
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: 3, replica: 2
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -413.428918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.428918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.685322 (E_RNA)
where:
Base-Base interactions energy: -286.960
where: short stacking energy: -127.633
Base-Backbone interact. energy: -0.354
local terms energy: -128.370859
where:
bonds (distance) C4'-P energy: -25.169
bonds (distance) P-C4' energy: -26.727
flat angles C4'-P-C4' energy: -30.951
flat angles P-C4'-P energy: -16.402
tors. eta vs tors. theta energy: -29.123
Dist. restrs. and SS energy: 2.256 (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: 7
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -405.231527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.231527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.753602 (E_RNA)
where:
Base-Base interactions energy: -270.636
where: short stacking energy: -117.538
Base-Backbone interact. energy: -0.056
local terms energy: -138.061311
where:
bonds (distance) C4'-P energy: -27.800
bonds (distance) P-C4' energy: -29.540
flat angles C4'-P-C4' energy: -29.057
flat angles P-C4'-P energy: -20.779
tors. eta vs tors. theta energy: -30.886
Dist. restrs. and SS energy: 3.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -325.000925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.000925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.851440 (E_RNA)
where:
Base-Base interactions energy: -217.013
where: short stacking energy: -100.317
Base-Backbone interact. energy: 0.733
local terms energy: -109.570952
where:
bonds (distance) C4'-P energy: -26.020
bonds (distance) P-C4' energy: -23.692
flat angles C4'-P-C4' energy: -22.475
flat angles P-C4'-P energy: -12.524
tors. eta vs tors. theta energy: -24.861
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -347.172855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.172855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.719042 (E_RNA)
where:
Base-Base interactions energy: -250.954
where: short stacking energy: -99.045
Base-Backbone interact. energy: -0.569
local terms energy: -107.196770
where:
bonds (distance) C4'-P energy: -21.911
bonds (distance) P-C4' energy: -26.276
flat angles C4'-P-C4' energy: -24.608
flat angles P-C4'-P energy: -18.669
tors. eta vs tors. theta energy: -15.733
Dist. restrs. and SS energy: 11.546 (S_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: 484
Temperature: 1.285714
Total energy: -284.381438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.381438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.864692 (E_RNA)
where:
Base-Base interactions energy: -189.239
where: short stacking energy: -79.329
Base-Backbone interact. energy: -1.166
local terms energy: -95.459950
where:
bonds (distance) C4'-P energy: -22.366
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -19.096
flat angles P-C4'-P energy: -14.503
tors. eta vs tors. theta energy: -13.201
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: 8, replica: 6
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -277.481745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.481745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.543730 (E_RNA)
where:
Base-Base interactions energy: -184.485
where: short stacking energy: -81.294
Base-Backbone interact. energy: 0.403
local terms energy: -95.461406
where:
bonds (distance) C4'-P energy: -19.930
bonds (distance) P-C4' energy: -26.976
flat angles C4'-P-C4' energy: -24.618
flat angles P-C4'-P energy: -8.234
tors. eta vs tors. theta energy: -15.704
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: 1, replica: 4
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -469.876091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.876091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.075799 (E_RNA)
where:
Base-Base interactions energy: -327.265
where: short stacking energy: -130.179
Base-Backbone interact. energy: -0.876
local terms energy: -144.076292
where:
bonds (distance) C4'-P energy: -31.047
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -28.931
flat angles P-C4'-P energy: -18.813
tors. eta vs tors. theta energy: -35.252
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -436.216663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.216663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.987803 (E_RNA)
where:
Base-Base interactions energy: -304.757
where: short stacking energy: -129.100
Base-Backbone interact. energy: -1.278
local terms energy: -133.952542
where:
bonds (distance) C4'-P energy: -27.442
bonds (distance) P-C4' energy: -23.116
flat angles C4'-P-C4' energy: -27.873
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -37.373
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: 3, replica: 2
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -422.259612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.259612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.851397 (E_RNA)
where:
Base-Base interactions energy: -284.822
where: short stacking energy: -127.347
Base-Backbone interact. energy: -1.406
local terms energy: -137.622777
where:
bonds (distance) C4'-P energy: -30.371
bonds (distance) P-C4' energy: -28.467
flat angles C4'-P-C4' energy: -31.982
flat angles P-C4'-P energy: -17.834
tors. eta vs tors. theta energy: -28.968
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -378.289041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.289041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.114833 (E_RNA)
where:
Base-Base interactions energy: -268.440
where: short stacking energy: -113.087
Base-Backbone interact. energy: 1.070
local terms energy: -113.744891
where:
bonds (distance) C4'-P energy: -21.252
bonds (distance) P-C4' energy: -27.202
flat angles C4'-P-C4' energy: -19.272
flat angles P-C4'-P energy: -18.527
tors. eta vs tors. theta energy: -27.493
Dist. restrs. and SS energy: 2.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -322.537794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.537794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.264222 (E_RNA)
where:
Base-Base interactions energy: -204.222
where: short stacking energy: -92.725
Base-Backbone interact. energy: -1.051
local terms energy: -121.991111
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -29.435
flat angles C4'-P-C4' energy: -27.312
flat angles P-C4'-P energy: -18.894
tors. eta vs tors. theta energy: -20.289
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: 6, replica: 3
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -371.827176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.827176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.319882 (E_RNA)
where:
Base-Base interactions energy: -263.991
where: short stacking energy: -114.763
Base-Backbone interact. energy: -0.861
local terms energy: -119.468001
where:
bonds (distance) C4'-P energy: -25.020
bonds (distance) P-C4' energy: -21.693
flat angles C4'-P-C4' energy: -23.342
flat angles P-C4'-P energy: -17.317
tors. eta vs tors. theta energy: -32.095
Dist. restrs. and SS energy: 12.493 (S_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: 485
Temperature: 1.285714
Total energy: -261.262372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.262372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.110359 (E_RNA)
where:
Base-Base interactions energy: -184.468
where: short stacking energy: -78.798
Base-Backbone interact. energy: -0.707
local terms energy: -77.935726
where:
bonds (distance) C4'-P energy: -22.977
bonds (distance) P-C4' energy: -19.059
flat angles C4'-P-C4' energy: -16.050
flat angles P-C4'-P energy: -5.541
tors. eta vs tors. theta energy: -14.309
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -290.468512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.468512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.639087 (E_RNA)
where:
Base-Base interactions energy: -190.298
where: short stacking energy: -79.006
Base-Backbone interact. energy: -0.833
local terms energy: -100.508315
where:
bonds (distance) C4'-P energy: -21.173
bonds (distance) P-C4' energy: -27.757
flat angles C4'-P-C4' energy: -27.597
flat angles P-C4'-P energy: -11.830
tors. eta vs tors. theta energy: -12.151
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: 1, replica: 4
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -473.496906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.496906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.739813 (E_RNA)
where:
Base-Base interactions energy: -329.687
where: short stacking energy: -125.546
Base-Backbone interact. energy: -1.738
local terms energy: -144.314093
where:
bonds (distance) C4'-P energy: -23.922
bonds (distance) P-C4' energy: -33.891
flat angles C4'-P-C4' energy: -30.961
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -34.118
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: 2, replica: 1
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -437.734320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.734320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.744552 (E_RNA)
where:
Base-Base interactions energy: -304.884
where: short stacking energy: -126.042
Base-Backbone interact. energy: -2.157
local terms energy: -134.703521
where:
bonds (distance) C4'-P energy: -27.072
bonds (distance) P-C4' energy: -24.974
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -18.816
tors. eta vs tors. theta energy: -33.314
Dist. restrs. and SS energy: 4.010 (S_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: 486
Temperature: 1.028571
Total energy: -408.755956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.755956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.586910 (E_RNA)
where:
Base-Base interactions energy: -285.260
where: short stacking energy: -121.862
Base-Backbone interact. energy: -0.163
local terms energy: -127.164659
where:
bonds (distance) C4'-P energy: -22.886
bonds (distance) P-C4' energy: -23.184
flat angles C4'-P-C4' energy: -26.907
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -32.800
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -402.352736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.352736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.431447 (E_RNA)
where:
Base-Base interactions energy: -280.860
where: short stacking energy: -113.547
Base-Backbone interact. energy: 0.252
local terms energy: -124.823387
where:
bonds (distance) C4'-P energy: -24.360
bonds (distance) P-C4' energy: -23.149
flat angles C4'-P-C4' energy: -22.495
flat angles P-C4'-P energy: -23.041
tors. eta vs tors. theta energy: -31.777
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -368.810911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.810911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.241405 (E_RNA)
where:
Base-Base interactions energy: -253.222
where: short stacking energy: -106.162
Base-Backbone interact. energy: -0.743
local terms energy: -127.276761
where:
bonds (distance) C4'-P energy: -25.769
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -27.385
flat angles P-C4'-P energy: -16.849
tors. eta vs tors. theta energy: -29.327
Dist. restrs. and SS energy: 12.430 (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: 5
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -325.685359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.685359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.065105 (E_RNA)
where:
Base-Base interactions energy: -208.776
where: short stacking energy: -91.375
Base-Backbone interact. energy: -0.214
local terms energy: -119.075476
where:
bonds (distance) C4'-P energy: -31.158
bonds (distance) P-C4' energy: -29.537
flat angles C4'-P-C4' energy: -22.567
flat angles P-C4'-P energy: -17.752
tors. eta vs tors. theta energy: -18.061
Dist. restrs. and SS energy: 2.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -272.684159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.684159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.890855 (E_RNA)
where:
Base-Base interactions energy: -186.581
where: short stacking energy: -84.773
Base-Backbone interact. energy: -0.137
local terms energy: -90.509424
where:
bonds (distance) C4'-P energy: -23.785
bonds (distance) P-C4' energy: -27.334
flat angles C4'-P-C4' energy: -19.374
flat angles P-C4'-P energy: -9.328
tors. eta vs tors. theta energy: -10.688
Dist. restrs. and SS energy: 4.207 (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: 6
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -281.002438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.002438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.073091 (E_RNA)
where:
Base-Base interactions energy: -174.163
where: short stacking energy: -74.459
Base-Backbone interact. energy: -0.909
local terms energy: -108.001179
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -30.317
flat angles C4'-P-C4' energy: -22.825
flat angles P-C4'-P energy: -16.338
tors. eta vs tors. theta energy: -11.528
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: 1, replica: 4
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -448.418474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.418474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.395362 (E_RNA)
where:
Base-Base interactions energy: -308.880
where: short stacking energy: -120.679
Base-Backbone interact. energy: -1.332
local terms energy: -140.183176
where:
bonds (distance) C4'-P energy: -25.006
bonds (distance) P-C4' energy: -32.337
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -21.530
tors. eta vs tors. theta energy: -32.784
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -422.647171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.647171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.652130 (E_RNA)
where:
Base-Base interactions energy: -289.159
where: short stacking energy: -124.889
Base-Backbone interact. energy: -0.561
local terms energy: -135.932833
where:
bonds (distance) C4'-P energy: -24.838
bonds (distance) P-C4' energy: -30.557
flat angles C4'-P-C4' energy: -28.257
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -32.313
Dist. restrs. and SS energy: 3.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -413.482362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.482362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.229829 (E_RNA)
where:
Base-Base interactions energy: -286.389
where: short stacking energy: -109.858
Base-Backbone interact. energy: -0.437
local terms energy: -129.403910
where:
bonds (distance) C4'-P energy: -19.639
bonds (distance) P-C4' energy: -28.996
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -30.875
Dist. restrs. and SS energy: 2.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -377.501255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.501255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.380836 (E_RNA)
where:
Base-Base interactions energy: -262.757
where: short stacking energy: -98.600
Base-Backbone interact. energy: -0.378
local terms energy: -116.245636
where:
bonds (distance) C4'-P energy: -21.588
bonds (distance) P-C4' energy: -25.572
flat angles C4'-P-C4' energy: -25.041
flat angles P-C4'-P energy: -19.068
tors. eta vs tors. theta energy: -24.977
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: 5, replica: 3
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -376.010946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.010946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.263629 (E_RNA)
where:
Base-Base interactions energy: -266.292
where: short stacking energy: -114.954
Base-Backbone interact. energy: 1.082
local terms energy: -124.052843
where:
bonds (distance) C4'-P energy: -21.939
bonds (distance) P-C4' energy: -26.873
flat angles C4'-P-C4' energy: -25.458
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -26.198
Dist. restrs. and SS energy: 13.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -313.358858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.358858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.091120 (E_RNA)
where:
Base-Base interactions energy: -204.110
where: short stacking energy: -88.089
Base-Backbone interact. energy: -0.194
local terms energy: -109.787236
where:
bonds (distance) C4'-P energy: -19.222
bonds (distance) P-C4' energy: -26.060
flat angles C4'-P-C4' energy: -25.382
flat angles P-C4'-P energy: -14.617
tors. eta vs tors. theta energy: -24.507
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -281.750029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.750029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.868431 (E_RNA)
where:
Base-Base interactions energy: -194.844
where: short stacking energy: -84.801
Base-Backbone interact. energy: -1.972
local terms energy: -87.134432
where:
bonds (distance) C4'-P energy: -22.643
bonds (distance) P-C4' energy: -20.270
flat angles C4'-P-C4' energy: -14.536
flat angles P-C4'-P energy: -12.606
tors. eta vs tors. theta energy: -17.080
Dist. restrs. and SS energy: 2.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -283.761741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.761741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.888315 (E_RNA)
where:
Base-Base interactions energy: -179.007
where: short stacking energy: -81.066
Base-Backbone interact. energy: -0.391
local terms energy: -110.490376
where:
bonds (distance) C4'-P energy: -21.521
bonds (distance) P-C4' energy: -22.321
flat angles C4'-P-C4' energy: -29.218
flat angles P-C4'-P energy: -19.613
tors. eta vs tors. theta energy: -17.817
Dist. restrs. and SS energy: 6.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -464.224256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.224256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.172409 (E_RNA)
where:
Base-Base interactions energy: -324.795
where: short stacking energy: -135.425
Base-Backbone interact. energy: -0.293
local terms energy: -142.288196
where:
bonds (distance) C4'-P energy: -25.953
bonds (distance) P-C4' energy: -32.424
flat angles C4'-P-C4' energy: -26.432
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -37.364
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -418.153947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.153947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.733005 (E_RNA)
where:
Base-Base interactions energy: -296.130
where: short stacking energy: -129.743
Base-Backbone interact. energy: -0.778
local terms energy: -125.824463
where:
bonds (distance) C4'-P energy: -20.052
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -24.616
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -31.023
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: 3, replica: 1
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -418.779345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.779345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.988603 (E_RNA)
where:
Base-Base interactions energy: -284.613
where: short stacking energy: -114.335
Base-Backbone interact. energy: -1.552
local terms energy: -133.824175
where:
bonds (distance) C4'-P energy: -24.568
bonds (distance) P-C4' energy: -26.462
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -15.313
tors. eta vs tors. theta energy: -35.643
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -396.466984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.466984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.372289 (E_RNA)
where:
Base-Base interactions energy: -277.570
where: short stacking energy: -111.083
Base-Backbone interact. energy: -1.071
local terms energy: -119.731202
where:
bonds (distance) C4'-P energy: -22.100
bonds (distance) P-C4' energy: -24.381
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -14.531
tors. eta vs tors. theta energy: -27.923
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: 5, replica: 3
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -372.497489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.497489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.577154 (E_RNA)
where:
Base-Base interactions energy: -265.521
where: short stacking energy: -110.490
Base-Backbone interact. energy: -0.741
local terms energy: -119.315338
where:
bonds (distance) C4'-P energy: -24.647
bonds (distance) P-C4' energy: -30.677
flat angles C4'-P-C4' energy: -23.426
flat angles P-C4'-P energy: -11.173
tors. eta vs tors. theta energy: -29.392
Dist. restrs. and SS energy: 13.080 (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: 5
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -315.138056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.138056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.113228 (E_RNA)
where:
Base-Base interactions energy: -202.584
where: short stacking energy: -89.061
Base-Backbone interact. energy: 1.073
local terms energy: -114.602127
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -23.538
flat angles C4'-P-C4' energy: -25.295
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -25.140
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -288.957785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.957785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.780602 (E_RNA)
where:
Base-Base interactions energy: -196.555
where: short stacking energy: -91.596
Base-Backbone interact. energy: -0.788
local terms energy: -94.437636
where:
bonds (distance) C4'-P energy: -22.692
bonds (distance) P-C4' energy: -15.921
flat angles C4'-P-C4' energy: -21.069
flat angles P-C4'-P energy: -11.896
tors. eta vs tors. theta energy: -22.860
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -274.649007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.649007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.940108 (E_RNA)
where:
Base-Base interactions energy: -182.308
where: short stacking energy: -81.664
Base-Backbone interact. energy: -0.248
local terms energy: -93.605907
where:
bonds (distance) C4'-P energy: -16.346
bonds (distance) P-C4' energy: -21.980
flat angles C4'-P-C4' energy: -16.824
flat angles P-C4'-P energy: -18.889
tors. eta vs tors. theta energy: -19.566
Dist. restrs. and SS energy: 1.291 (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: 4
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -464.407209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.407209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.354453 (E_RNA)
where:
Base-Base interactions energy: -322.873
where: short stacking energy: -134.228
Base-Backbone interact. energy: -0.046
local terms energy: -144.639544
where:
bonds (distance) C4'-P energy: -30.952
bonds (distance) P-C4' energy: -29.974
flat angles C4'-P-C4' energy: -26.016
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -37.213
Dist. restrs. and SS energy: 1.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -425.607008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.607008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.419506 (E_RNA)
where:
Base-Base interactions energy: -283.897
where: short stacking energy: -123.776
Base-Backbone interact. energy: -1.645
local terms energy: -141.877560
where:
bonds (distance) C4'-P energy: -28.070
bonds (distance) P-C4' energy: -29.190
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -36.104
Dist. restrs. and SS energy: 1.812 (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: 7
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -414.174786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.174786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.912654 (E_RNA)
where:
Base-Base interactions energy: -293.811
where: short stacking energy: -125.327
Base-Backbone interact. energy: -1.300
local terms energy: -122.801120
where:
bonds (distance) C4'-P energy: -22.773
bonds (distance) P-C4' energy: -22.384
flat angles C4'-P-C4' energy: -25.088
flat angles P-C4'-P energy: -22.823
tors. eta vs tors. theta energy: -29.733
Dist. restrs. and SS energy: 3.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -412.373006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.373006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.308838 (E_RNA)
where:
Base-Base interactions energy: -290.328
where: short stacking energy: -121.953
Base-Backbone interact. energy: -0.604
local terms energy: -123.376648
where:
bonds (distance) C4'-P energy: -25.823
bonds (distance) P-C4' energy: -24.574
flat angles C4'-P-C4' energy: -25.717
flat angles P-C4'-P energy: -16.535
tors. eta vs tors. theta energy: -30.728
Dist. restrs. and SS energy: 1.936 (S_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: 489
Temperature: 1.157143
Total energy: -369.523960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.523960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.410361 (E_RNA)
where:
Base-Base interactions energy: -272.378
where: short stacking energy: -110.067
Base-Backbone interact. energy: -0.498
local terms energy: -110.534047
where:
bonds (distance) C4'-P energy: -16.864
bonds (distance) P-C4' energy: -24.864
flat angles C4'-P-C4' energy: -23.015
flat angles P-C4'-P energy: -17.824
tors. eta vs tors. theta energy: -27.967
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: 6, replica: 8
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -294.142482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.142482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.905072 (E_RNA)
where:
Base-Base interactions energy: -205.313
where: short stacking energy: -87.463
Base-Backbone interact. energy: -0.690
local terms energy: -89.902199
where:
bonds (distance) C4'-P energy: -24.310
bonds (distance) P-C4' energy: -21.300
flat angles C4'-P-C4' energy: -19.875
flat angles P-C4'-P energy: -11.079
tors. eta vs tors. theta energy: -13.338
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -294.390516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.390516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.500000 (E_RNA)
where:
Base-Base interactions energy: -190.169
where: short stacking energy: -85.303
Base-Backbone interact. energy: 1.828
local terms energy: -107.158522
where:
bonds (distance) C4'-P energy: -21.904
bonds (distance) P-C4' energy: -28.939
flat angles C4'-P-C4' energy: -24.491
flat angles P-C4'-P energy: -13.473
tors. eta vs tors. theta energy: -18.351
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: 8, replica: 6
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -276.988127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.988127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.854506 (E_RNA)
where:
Base-Base interactions energy: -179.714
where: short stacking energy: -75.461
Base-Backbone interact. energy: 1.127
local terms energy: -100.267483
where:
bonds (distance) C4'-P energy: -18.705
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -21.434
flat angles P-C4'-P energy: -19.256
tors. eta vs tors. theta energy: -12.258
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: 1, replica: 4
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -464.766943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.766943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.641703 (E_RNA)
where:
Base-Base interactions energy: -323.089
where: short stacking energy: -132.416
Base-Backbone interact. energy: -0.675
local terms energy: -142.877186
where:
bonds (distance) C4'-P energy: -29.696
bonds (distance) P-C4' energy: -31.258
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -19.986
tors. eta vs tors. theta energy: -32.730
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: 2, replica: 1
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -441.097662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.097662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.638283 (E_RNA)
where:
Base-Base interactions energy: -301.195
where: short stacking energy: -124.380
Base-Backbone interact. energy: -0.533
local terms energy: -140.910336
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -32.724
flat angles C4'-P-C4' energy: -28.560
flat angles P-C4'-P energy: -18.226
tors. eta vs tors. theta energy: -32.998
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: 7
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -411.736937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.736937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.196082 (E_RNA)
where:
Base-Base interactions energy: -289.011
where: short stacking energy: -119.683
Base-Backbone interact. energy: -3.545
local terms energy: -124.640645
where:
bonds (distance) C4'-P energy: -20.585
bonds (distance) P-C4' energy: -28.848
flat angles C4'-P-C4' energy: -30.803
flat angles P-C4'-P energy: -14.984
tors. eta vs tors. theta energy: -29.420
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: 4, replica: 2
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -398.717020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.717020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.920378 (E_RNA)
where:
Base-Base interactions energy: -273.568
where: short stacking energy: -104.934
Base-Backbone interact. energy: 1.059
local terms energy: -128.410523
where:
bonds (distance) C4'-P energy: -27.295
bonds (distance) P-C4' energy: -24.063
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -20.547
tors. eta vs tors. theta energy: -26.619
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -368.075991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.075991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.938981 (E_RNA)
where:
Base-Base interactions energy: -254.805
where: short stacking energy: -108.477
Base-Backbone interact. energy: -0.927
local terms energy: -125.206518
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -24.852
flat angles C4'-P-C4' energy: -28.875
flat angles P-C4'-P energy: -19.018
tors. eta vs tors. theta energy: -25.033
Dist. restrs. and SS energy: 12.863 (S_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: -298.095856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.095856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.524602 (E_RNA)
where:
Base-Base interactions energy: -194.148
where: short stacking energy: -80.802
Base-Backbone interact. energy: -0.385
local terms energy: -104.991880
where:
bonds (distance) C4'-P energy: -31.510
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -12.956
flat angles P-C4'-P energy: -14.784
tors. eta vs tors. theta energy: -18.204
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -287.130979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.130979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.103258 (E_RNA)
where:
Base-Base interactions energy: -192.079
where: short stacking energy: -86.813
Base-Backbone interact. energy: 1.526
local terms energy: -97.550653
where:
bonds (distance) C4'-P energy: -19.762
bonds (distance) P-C4' energy: -22.930
flat angles C4'-P-C4' energy: -21.550
flat angles P-C4'-P energy: -12.028
tors. eta vs tors. theta energy: -21.281
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -271.392344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.392344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.361899 (E_RNA)
where:
Base-Base interactions energy: -175.142
where: short stacking energy: -66.056
Base-Backbone interact. energy: -1.419
local terms energy: -96.800722
where:
bonds (distance) C4'-P energy: -21.147
bonds (distance) P-C4' energy: -27.228
flat angles C4'-P-C4' energy: -21.680
flat angles P-C4'-P energy: -12.826
tors. eta vs tors. theta energy: -13.919
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: 1, replica: 4
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -459.222810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.222810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.051234 (E_RNA)
where:
Base-Base interactions energy: -319.211
where: short stacking energy: -130.825
Base-Backbone interact. energy: 0.559
local terms energy: -142.398607
where:
bonds (distance) C4'-P energy: -25.493
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -18.565
tors. eta vs tors. theta energy: -34.822
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -421.074445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.074445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.608082 (E_RNA)
where:
Base-Base interactions energy: -289.557
where: short stacking energy: -118.932
Base-Backbone interact. energy: -0.611
local terms energy: -133.440565
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -26.879
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -22.347
tors. eta vs tors. theta energy: -29.836
Dist. restrs. and SS energy: 2.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -401.922351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.922351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.854638 (E_RNA)
where:
Base-Base interactions energy: -275.916
where: short stacking energy: -116.123
Base-Backbone interact. energy: -1.477
local terms energy: -129.462111
where:
bonds (distance) C4'-P energy: -29.546
bonds (distance) P-C4' energy: -19.472
flat angles C4'-P-C4' energy: -29.050
flat angles P-C4'-P energy: -18.753
tors. eta vs tors. theta energy: -32.640
Dist. restrs. and SS energy: 4.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -402.178405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.178405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.284944 (E_RNA)
where:
Base-Base interactions energy: -281.367
where: short stacking energy: -110.202
Base-Backbone interact. energy: -0.363
local terms energy: -123.203233
where:
bonds (distance) C4'-P energy: -24.248
bonds (distance) P-C4' energy: -27.627
flat angles C4'-P-C4' energy: -27.474
flat angles P-C4'-P energy: -13.531
tors. eta vs tors. theta energy: -30.324
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -366.215179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.215179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.269513 (E_RNA)
where:
Base-Base interactions energy: -261.906
where: short stacking energy: -106.251
Base-Backbone interact. energy: -1.115
local terms energy: -117.248366
where:
bonds (distance) C4'-P energy: -18.345
bonds (distance) P-C4' energy: -26.783
flat angles C4'-P-C4' energy: -26.516
flat angles P-C4'-P energy: -18.796
tors. eta vs tors. theta energy: -26.808
Dist. restrs. and SS energy: 14.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -340.074161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.074161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.972435 (E_RNA)
where:
Base-Base interactions energy: -218.482
where: short stacking energy: -107.100
Base-Backbone interact. energy: -0.277
local terms energy: -123.455025
where:
bonds (distance) C4'-P energy: -23.704
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -25.958
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -288.972471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.972471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.736855 (E_RNA)
where:
Base-Base interactions energy: -187.489
where: short stacking energy: -85.043
Base-Backbone interact. energy: -1.148
local terms energy: -104.100062
where:
bonds (distance) C4'-P energy: -17.452
bonds (distance) P-C4' energy: -29.803
flat angles C4'-P-C4' energy: -22.003
flat angles P-C4'-P energy: -15.817
tors. eta vs tors. theta energy: -19.025
Dist. restrs. and SS energy: 3.764 (S_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: 491
Temperature: 1.350000
Total energy: -269.479376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.479376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.316253 (E_RNA)
where:
Base-Base interactions energy: -189.942
where: short stacking energy: -79.651
Base-Backbone interact. energy: -0.226
local terms energy: -81.147450
where:
bonds (distance) C4'-P energy: -19.897
bonds (distance) P-C4' energy: -18.898
flat angles C4'-P-C4' energy: -11.051
flat angles P-C4'-P energy: -15.355
tors. eta vs tors. theta energy: -15.946
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: 1, replica: 4
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -448.390085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.390085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.603902 (E_RNA)
where:
Base-Base interactions energy: -308.542
where: short stacking energy: -124.161
Base-Backbone interact. energy: -1.940
local terms energy: -140.121686
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -29.210
flat angles C4'-P-C4' energy: -31.162
flat angles P-C4'-P energy: -21.071
tors. eta vs tors. theta energy: -27.889
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -421.776901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.776901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.382053 (E_RNA)
where:
Base-Base interactions energy: -293.433
where: short stacking energy: -122.392
Base-Backbone interact. energy: -0.725
local terms energy: -130.224401
where:
bonds (distance) C4'-P energy: -22.461
bonds (distance) P-C4' energy: -29.947
flat angles C4'-P-C4' energy: -26.106
flat angles P-C4'-P energy: -18.894
tors. eta vs tors. theta energy: -32.816
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: 3, replica: 7
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -402.689144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.689144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.841000 (E_RNA)
where:
Base-Base interactions energy: -283.025
where: short stacking energy: -111.810
Base-Backbone interact. energy: -0.864
local terms energy: -122.951641
where:
bonds (distance) C4'-P energy: -23.690
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -29.470
flat angles P-C4'-P energy: -16.399
tors. eta vs tors. theta energy: -26.347
Dist. restrs. and SS energy: 4.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -405.202981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.202981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.832253 (E_RNA)
where:
Base-Base interactions energy: -285.996
where: short stacking energy: -114.636
Base-Backbone interact. energy: -0.275
local terms energy: -121.887079
where:
bonds (distance) C4'-P energy: -29.234
bonds (distance) P-C4' energy: -24.732
flat angles C4'-P-C4' energy: -20.468
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -29.327
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -366.783616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.783616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.336715 (E_RNA)
where:
Base-Base interactions energy: -261.508
where: short stacking energy: -108.273
Base-Backbone interact. energy: -0.357
local terms energy: -119.471238
where:
bonds (distance) C4'-P energy: -28.631
bonds (distance) P-C4' energy: -24.961
flat angles C4'-P-C4' energy: -27.170
flat angles P-C4'-P energy: -11.247
tors. eta vs tors. theta energy: -27.460
Dist. restrs. and SS energy: 14.553 (S_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: 492
Temperature: 1.221429
Total energy: -340.850702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.850702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.235107 (E_RNA)
where:
Base-Base interactions energy: -213.104
where: short stacking energy: -98.796
Base-Backbone interact. energy: -0.197
local terms energy: -128.933281
where:
bonds (distance) C4'-P energy: -24.635
bonds (distance) P-C4' energy: -28.528
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -19.806
tors. eta vs tors. theta energy: -29.212
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: 7, replica: 6
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -301.888283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.888283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.167957 (E_RNA)
where:
Base-Base interactions energy: -197.650
where: short stacking energy: -85.584
Base-Backbone interact. energy: -0.223
local terms energy: -104.294390
where:
bonds (distance) C4'-P energy: -21.710
bonds (distance) P-C4' energy: -22.107
flat angles C4'-P-C4' energy: -23.519
flat angles P-C4'-P energy: -18.330
tors. eta vs tors. theta energy: -18.628
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -259.129006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.129006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.999294 (E_RNA)
where:
Base-Base interactions energy: -178.596
where: short stacking energy: -78.294
Base-Backbone interact. energy: -0.646
local terms energy: -83.757187
where:
bonds (distance) C4'-P energy: -17.168
bonds (distance) P-C4' energy: -21.890
flat angles C4'-P-C4' energy: -25.156
flat angles P-C4'-P energy: -16.014
tors. eta vs tors. theta energy: -3.529
Dist. restrs. and SS energy: 3.870 (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: 4
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -461.052207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.052207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.155134 (E_RNA)
where:
Base-Base interactions energy: -325.298
where: short stacking energy: -135.365
Base-Backbone interact. energy: -0.648
local terms energy: -137.209480
where:
bonds (distance) C4'-P energy: -28.237
bonds (distance) P-C4' energy: -26.861
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -16.787
tors. eta vs tors. theta energy: -36.324
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -425.383669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.383669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.728778 (E_RNA)
where:
Base-Base interactions energy: -289.656
where: short stacking energy: -117.671
Base-Backbone interact. energy: -1.205
local terms energy: -137.496523
where:
bonds (distance) C4'-P energy: -31.009
bonds (distance) P-C4' energy: -27.248
flat angles C4'-P-C4' energy: -25.455
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -33.477
Dist. restrs. and SS energy: 2.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -400.458045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.458045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.903627 (E_RNA)
where:
Base-Base interactions energy: -285.900
where: short stacking energy: -112.053
Base-Backbone interact. energy: -0.288
local terms energy: -117.715302
where:
bonds (distance) C4'-P energy: -16.231
bonds (distance) P-C4' energy: -28.076
flat angles C4'-P-C4' energy: -23.401
flat angles P-C4'-P energy: -19.705
tors. eta vs tors. theta energy: -30.303
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: 4, replica: 2
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -397.665518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.665518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.047596 (E_RNA)
where:
Base-Base interactions energy: -287.977
where: short stacking energy: -115.945
Base-Backbone interact. energy: 0.362
local terms energy: -112.431937
where:
bonds (distance) C4'-P energy: -21.258
bonds (distance) P-C4' energy: -29.204
flat angles C4'-P-C4' energy: -16.678
flat angles P-C4'-P energy: -16.411
tors. eta vs tors. theta energy: -28.881
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -378.935094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.935094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.273174 (E_RNA)
where:
Base-Base interactions energy: -269.608
where: short stacking energy: -108.782
Base-Backbone interact. energy: -0.496
local terms energy: -123.181849
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -29.308
flat angles C4'-P-C4' energy: -26.408
flat angles P-C4'-P energy: -17.580
tors. eta vs tors. theta energy: -29.036
Dist. restrs. and SS energy: 14.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -325.343721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.343721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.833452 (E_RNA)
where:
Base-Base interactions energy: -213.927
where: short stacking energy: -91.694
Base-Backbone interact. energy: 0.128
local terms energy: -114.033881
where:
bonds (distance) C4'-P energy: -25.897
bonds (distance) P-C4' energy: -20.787
flat angles C4'-P-C4' energy: -24.307
flat angles P-C4'-P energy: -10.967
tors. eta vs tors. theta energy: -32.077
Dist. restrs. and SS energy: 2.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -277.884451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.884451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.722190 (E_RNA)
where:
Base-Base interactions energy: -175.537
where: short stacking energy: -72.265
Base-Backbone interact. energy: -0.368
local terms energy: -102.817739
where:
bonds (distance) C4'-P energy: -19.987
bonds (distance) P-C4' energy: -25.321
flat angles C4'-P-C4' energy: -21.733
flat angles P-C4'-P energy: -17.637
tors. eta vs tors. theta energy: -18.140
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -258.416077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.416077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.092462 (E_RNA)
where:
Base-Base interactions energy: -171.134
where: short stacking energy: -80.077
Base-Backbone interact. energy: -0.417
local terms energy: -90.541730
where:
bonds (distance) C4'-P energy: -25.901
bonds (distance) P-C4' energy: -23.192
flat angles C4'-P-C4' energy: -22.635
flat angles P-C4'-P energy: -5.310
tors. eta vs tors. theta energy: -13.503
Dist. restrs. and SS energy: 3.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -460.949636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.949636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.587067 (E_RNA)
where:
Base-Base interactions energy: -324.263
where: short stacking energy: -128.576
Base-Backbone interact. energy: -1.710
local terms energy: -136.667683
where:
bonds (distance) C4'-P energy: -23.689
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -16.606
tors. eta vs tors. theta energy: -36.125
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -432.766956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.766956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.105742 (E_RNA)
where:
Base-Base interactions energy: -297.480
where: short stacking energy: -125.650
Base-Backbone interact. energy: -1.178
local terms energy: -136.447731
where:
bonds (distance) C4'-P energy: -22.957
bonds (distance) P-C4' energy: -27.692
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -31.857
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -413.126439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.126439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.477434 (E_RNA)
where:
Base-Base interactions energy: -292.435
where: short stacking energy: -113.083
Base-Backbone interact. energy: -0.992
local terms energy: -122.051225
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -24.229
flat angles C4'-P-C4' energy: -24.450
flat angles P-C4'-P energy: -17.477
tors. eta vs tors. theta energy: -30.675
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: 4, replica: 2
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -391.911873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.911873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.050341 (E_RNA)
where:
Base-Base interactions energy: -291.116
where: short stacking energy: -118.961
Base-Backbone interact. energy: -0.382
local terms energy: -102.552790
where:
bonds (distance) C4'-P energy: -20.994
bonds (distance) P-C4' energy: -24.268
flat angles C4'-P-C4' energy: -25.094
flat angles P-C4'-P energy: -4.525
tors. eta vs tors. theta energy: -27.671
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -367.187395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.187395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.751611 (E_RNA)
where:
Base-Base interactions energy: -260.725
where: short stacking energy: -108.536
Base-Backbone interact. energy: 3.002
local terms energy: -124.028844
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -20.697
tors. eta vs tors. theta energy: -22.217
Dist. restrs. and SS energy: 14.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -314.399081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.399081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.385975 (E_RNA)
where:
Base-Base interactions energy: -203.953
where: short stacking energy: -84.324
Base-Backbone interact. energy: -1.901
local terms energy: -110.531670
where:
bonds (distance) C4'-P energy: -26.285
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -23.155
flat angles P-C4'-P energy: -15.294
tors. eta vs tors. theta energy: -20.738
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -273.856370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.856370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.763424 (E_RNA)
where:
Base-Base interactions energy: -176.374
where: short stacking energy: -80.079
Base-Backbone interact. energy: -1.242
local terms energy: -98.146525
where:
bonds (distance) C4'-P energy: -23.478
bonds (distance) P-C4' energy: -20.860
flat angles C4'-P-C4' energy: -16.815
flat angles P-C4'-P energy: -19.971
tors. eta vs tors. theta energy: -17.021
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -264.850632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.850632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.536042 (E_RNA)
where:
Base-Base interactions energy: -165.177
where: short stacking energy: -73.491
Base-Backbone interact. energy: -1.047
local terms energy: -102.311366
where:
bonds (distance) C4'-P energy: -25.113
bonds (distance) P-C4' energy: -24.964
flat angles C4'-P-C4' energy: -29.747
flat angles P-C4'-P energy: -7.890
tors. eta vs tors. theta energy: -14.597
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: 1, replica: 4
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -446.359830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.359830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.937356 (E_RNA)
where:
Base-Base interactions energy: -314.034
where: short stacking energy: -122.982
Base-Backbone interact. energy: -0.297
local terms energy: -134.606700
where:
bonds (distance) C4'-P energy: -25.025
bonds (distance) P-C4' energy: -31.751
flat angles C4'-P-C4' energy: -24.415
flat angles P-C4'-P energy: -19.375
tors. eta vs tors. theta energy: -34.041
Dist. restrs. and SS energy: 2.578 (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: 1
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -426.121001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.121001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.310722 (E_RNA)
where:
Base-Base interactions energy: -285.068
where: short stacking energy: -112.050
Base-Backbone interact. energy: -1.039
local terms energy: -143.203962
where:
bonds (distance) C4'-P energy: -29.180
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -31.032
flat angles P-C4'-P energy: -18.398
tors. eta vs tors. theta energy: -35.043
Dist. restrs. and SS energy: 3.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -419.042042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.042042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.508977 (E_RNA)
where:
Base-Base interactions energy: -294.939
where: short stacking energy: -125.720
Base-Backbone interact. energy: -0.612
local terms energy: -125.957805
where:
bonds (distance) C4'-P energy: -27.179
bonds (distance) P-C4' energy: -21.220
flat angles C4'-P-C4' energy: -30.932
flat angles P-C4'-P energy: -14.779
tors. eta vs tors. theta energy: -31.847
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -374.474502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.474502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.613128 (E_RNA)
where:
Base-Base interactions energy: -264.148
where: short stacking energy: -110.782
Base-Backbone interact. energy: -1.177
local terms energy: -124.920597
where:
bonds (distance) C4'-P energy: -28.186
bonds (distance) P-C4' energy: -25.030
flat angles C4'-P-C4' energy: -23.990
flat angles P-C4'-P energy: -23.851
tors. eta vs tors. theta energy: -23.862
Dist. restrs. and SS energy: 15.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -381.709552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.709552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.274914 (E_RNA)
where:
Base-Base interactions energy: -269.815
where: short stacking energy: -104.773
Base-Backbone interact. energy: -0.652
local terms energy: -114.652713
where:
bonds (distance) C4'-P energy: -28.895
bonds (distance) P-C4' energy: -20.785
flat angles C4'-P-C4' energy: -26.075
flat angles P-C4'-P energy: -13.467
tors. eta vs tors. theta energy: -25.431
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -308.861636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.861636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.625925 (E_RNA)
where:
Base-Base interactions energy: -201.974
where: short stacking energy: -84.551
Base-Backbone interact. energy: 1.154
local terms energy: -110.806483
where:
bonds (distance) C4'-P energy: -20.071
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -15.025
tors. eta vs tors. theta energy: -19.680
Dist. restrs. and SS energy: 2.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -269.361346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.361346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.449559 (E_RNA)
where:
Base-Base interactions energy: -167.597
where: short stacking energy: -75.040
Base-Backbone interact. energy: -0.890
local terms energy: -101.962110
where:
bonds (distance) C4'-P energy: -24.361
bonds (distance) P-C4' energy: -30.410
flat angles C4'-P-C4' energy: -17.574
flat angles P-C4'-P energy: -11.632
tors. eta vs tors. theta energy: -17.985
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: 8, replica: 8
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -288.901173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.901173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.182076 (E_RNA)
where:
Base-Base interactions energy: -187.683
where: short stacking energy: -72.256
Base-Backbone interact. energy: -0.751
local terms energy: -102.748027
where:
bonds (distance) C4'-P energy: -20.834
bonds (distance) P-C4' energy: -25.233
flat angles C4'-P-C4' energy: -28.552
flat angles P-C4'-P energy: -17.463
tors. eta vs tors. theta energy: -10.666
Dist. restrs. and SS energy: 2.281 (S_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: 496
Temperature: 0.900000
Total energy: -459.043776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.043776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.633375 (E_RNA)
where:
Base-Base interactions energy: -315.013
where: short stacking energy: -127.310
Base-Backbone interact. energy: -0.719
local terms energy: -144.901191
where:
bonds (distance) C4'-P energy: -29.665
bonds (distance) P-C4' energy: -32.464
flat angles C4'-P-C4' energy: -27.344
flat angles P-C4'-P energy: -19.919
tors. eta vs tors. theta energy: -35.510
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: 496
Temperature: 0.964286
Total energy: -424.238346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.238346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.697848 (E_RNA)
where:
Base-Base interactions energy: -290.574
where: short stacking energy: -113.945
Base-Backbone interact. energy: -1.627
local terms energy: -134.496517
where:
bonds (distance) C4'-P energy: -26.482
bonds (distance) P-C4' energy: -32.841
flat angles C4'-P-C4' energy: -26.070
flat angles P-C4'-P energy: -17.989
tors. eta vs tors. theta energy: -31.115
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -421.743840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.743840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.126913 (E_RNA)
where:
Base-Base interactions energy: -289.915
where: short stacking energy: -119.332
Base-Backbone interact. energy: -0.576
local terms energy: -132.635024
where:
bonds (distance) C4'-P energy: -25.159
bonds (distance) P-C4' energy: -29.393
flat angles C4'-P-C4' energy: -29.112
flat angles P-C4'-P energy: -18.952
tors. eta vs tors. theta energy: -30.019
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -362.740204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.740204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.634832 (E_RNA)
where:
Base-Base interactions energy: -266.144
where: short stacking energy: -113.627
Base-Backbone interact. energy: -0.713
local terms energy: -112.602686
where:
bonds (distance) C4'-P energy: -26.716
bonds (distance) P-C4' energy: -22.301
flat angles C4'-P-C4' energy: -23.338
flat angles P-C4'-P energy: -20.197
tors. eta vs tors. theta energy: -20.051
Dist. restrs. and SS energy: 13.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -361.996047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.996047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.403216 (E_RNA)
where:
Base-Base interactions energy: -248.438
where: short stacking energy: -109.954
Base-Backbone interact. energy: -0.199
local terms energy: -115.765441
where:
bonds (distance) C4'-P energy: -20.943
bonds (distance) P-C4' energy: -24.538
flat angles C4'-P-C4' energy: -26.490
flat angles P-C4'-P energy: -14.505
tors. eta vs tors. theta energy: -29.289
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: 6, replica: 5
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -307.328470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.328470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.788999 (E_RNA)
where:
Base-Base interactions energy: -206.620
where: short stacking energy: -93.808
Base-Backbone interact. energy: -0.676
local terms energy: -100.493291
where:
bonds (distance) C4'-P energy: -10.674
bonds (distance) P-C4' energy: -32.309
flat angles C4'-P-C4' energy: -22.401
flat angles P-C4'-P energy: -15.728
tors. eta vs tors. theta energy: -19.381
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -259.170127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.170127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.471764 (E_RNA)
where:
Base-Base interactions energy: -157.333
where: short stacking energy: -68.225
Base-Backbone interact. energy: 1.608
local terms energy: -106.746261
where:
bonds (distance) C4'-P energy: -22.222
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -22.229
flat angles P-C4'-P energy: -18.393
tors. eta vs tors. theta energy: -14.639
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: 8
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -286.256102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.256102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.950903 (E_RNA)
where:
Base-Base interactions energy: -191.493
where: short stacking energy: -84.588
Base-Backbone interact. energy: -0.656
local terms energy: -97.177925
where:
bonds (distance) C4'-P energy: -21.298
bonds (distance) P-C4' energy: -25.659
flat angles C4'-P-C4' energy: -14.482
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -18.122
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -457.810764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.810764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.855088 (E_RNA)
where:
Base-Base interactions energy: -321.024
where: short stacking energy: -134.275
Base-Backbone interact. energy: -0.057
local terms energy: -138.773644
where:
bonds (distance) C4'-P energy: -28.041
bonds (distance) P-C4' energy: -26.863
flat angles C4'-P-C4' energy: -30.109
flat angles P-C4'-P energy: -19.399
tors. eta vs tors. theta energy: -34.361
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -408.190270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.190270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.983596 (E_RNA)
where:
Base-Base interactions energy: -299.801
where: short stacking energy: -112.818
Base-Backbone interact. energy: -0.220
local terms energy: -109.963010
where:
bonds (distance) C4'-P energy: -18.586
bonds (distance) P-C4' energy: -24.035
flat angles C4'-P-C4' energy: -25.482
flat angles P-C4'-P energy: -12.117
tors. eta vs tors. theta energy: -29.743
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -423.737335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.737335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.979993 (E_RNA)
where:
Base-Base interactions energy: -290.847
where: short stacking energy: -114.781
Base-Backbone interact. energy: -0.283
local terms energy: -134.850254
where:
bonds (distance) C4'-P energy: -26.648
bonds (distance) P-C4' energy: -29.730
flat angles C4'-P-C4' energy: -31.071
flat angles P-C4'-P energy: -15.396
tors. eta vs tors. theta energy: -32.005
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: 4, replica: 2
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -402.830179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.830179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.503186 (E_RNA)
where:
Base-Base interactions energy: -282.172
where: short stacking energy: -122.646
Base-Backbone interact. energy: -0.065
local terms energy: -123.265660
where:
bonds (distance) C4'-P energy: -22.299
bonds (distance) P-C4' energy: -24.391
flat angles C4'-P-C4' energy: -27.880
flat angles P-C4'-P energy: -17.209
tors. eta vs tors. theta energy: -31.486
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: 5, replica: 3
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -353.929562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.929562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.747546 (E_RNA)
where:
Base-Base interactions energy: -260.182
where: short stacking energy: -102.624
Base-Backbone interact. energy: -0.482
local terms energy: -110.189326
where:
bonds (distance) C4'-P energy: -16.245
bonds (distance) P-C4' energy: -29.958
flat angles C4'-P-C4' energy: -23.543
flat angles P-C4'-P energy: -12.301
tors. eta vs tors. theta energy: -28.142
Dist. restrs. and SS energy: 13.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.106 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -306.747110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.747110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.924050 (E_RNA)
where:
Base-Base interactions energy: -205.345
where: short stacking energy: -88.822
Base-Backbone interact. energy: -1.027
local terms energy: -102.551933
where:
bonds (distance) C4'-P energy: -22.414
bonds (distance) P-C4' energy: -23.760
flat angles C4'-P-C4' energy: -22.651
flat angles P-C4'-P energy: -11.186
tors. eta vs tors. theta energy: -22.542
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: 7, replica: 6
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -260.572312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.572312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.308018 (E_RNA)
where:
Base-Base interactions energy: -175.069
where: short stacking energy: -76.689
Base-Backbone interact. energy: -0.293
local terms energy: -88.946198
where:
bonds (distance) C4'-P energy: -20.543
bonds (distance) P-C4' energy: -14.741
flat angles C4'-P-C4' energy: -25.681
flat angles P-C4'-P energy: -15.112
tors. eta vs tors. theta energy: -12.869
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: 8, replica: 8
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -266.561296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.561296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.365590 (E_RNA)
where:
Base-Base interactions energy: -168.150
where: short stacking energy: -69.651
Base-Backbone interact. energy: -0.907
local terms energy: -99.308016
where:
bonds (distance) C4'-P energy: -22.789
bonds (distance) P-C4' energy: -29.573
flat angles C4'-P-C4' energy: -14.635
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -11.274
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -466.875215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.875215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.463031 (E_RNA)
where:
Base-Base interactions energy: -328.769
where: short stacking energy: -133.073
Base-Backbone interact. energy: -0.950
local terms energy: -138.743628
where:
bonds (distance) C4'-P energy: -20.602
bonds (distance) P-C4' energy: -27.856
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -34.162
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: 7
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -404.165235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.165235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.579209 (E_RNA)
where:
Base-Base interactions energy: -276.936
where: short stacking energy: -115.213
Base-Backbone interact. energy: -0.810
local terms energy: -129.832763
where:
bonds (distance) C4'-P energy: -28.103
bonds (distance) P-C4' energy: -25.719
flat angles C4'-P-C4' energy: -25.519
flat angles P-C4'-P energy: -23.463
tors. eta vs tors. theta energy: -27.029
Dist. restrs. and SS energy: 3.414 (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: 2
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -416.227447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.227447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.272044 (E_RNA)
where:
Base-Base interactions energy: -286.978
where: short stacking energy: -117.970
Base-Backbone interact. energy: 0.637
local terms energy: -131.931478
where:
bonds (distance) C4'-P energy: -23.011
bonds (distance) P-C4' energy: -25.538
flat angles C4'-P-C4' energy: -25.561
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -35.208
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -414.848133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.848133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.394728 (E_RNA)
where:
Base-Base interactions energy: -288.326
where: short stacking energy: -119.087
Base-Backbone interact. energy: -0.873
local terms energy: -129.024288
where:
bonds (distance) C4'-P energy: -25.942
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -19.669
flat angles P-C4'-P energy: -20.651
tors. eta vs tors. theta energy: -31.583
Dist. restrs. and SS energy: 2.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -345.234299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.234299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.971681 (E_RNA)
where:
Base-Base interactions energy: -245.074
where: short stacking energy: -108.206
Base-Backbone interact. energy: -0.452
local terms energy: -117.109287
where:
bonds (distance) C4'-P energy: -24.372
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -23.656
flat angles P-C4'-P energy: -13.790
tors. eta vs tors. theta energy: -28.247
Dist. restrs. and SS energy: 12.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.663 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -314.568213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.568213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.870037 (E_RNA)
where:
Base-Base interactions energy: -210.838
where: short stacking energy: -87.961
Base-Backbone interact. energy: -0.139
local terms energy: -104.527488
where:
bonds (distance) C4'-P energy: -20.874
bonds (distance) P-C4' energy: -27.759
flat angles C4'-P-C4' energy: -15.647
flat angles P-C4'-P energy: -21.611
tors. eta vs tors. theta energy: -18.637
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -276.158338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.158338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.098303 (E_RNA)
where:
Base-Base interactions energy: -179.956
where: short stacking energy: -73.021
Base-Backbone interact. energy: -0.341
local terms energy: -99.801514
where:
bonds (distance) C4'-P energy: -21.005
bonds (distance) P-C4' energy: -21.609
flat angles C4'-P-C4' energy: -23.975
flat angles P-C4'-P energy: -18.343
tors. eta vs tors. theta energy: -14.869
Dist. restrs. and SS energy: 3.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -258.630829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.630829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.376975 (E_RNA)
where:
Base-Base interactions energy: -172.522
where: short stacking energy: -82.617
Base-Backbone interact. energy: -0.633
local terms energy: -96.221215
where:
bonds (distance) C4'-P energy: -20.899
bonds (distance) P-C4' energy: -22.175
flat angles C4'-P-C4' energy: -27.563
flat angles P-C4'-P energy: -13.643
tors. eta vs tors. theta energy: -11.941
Dist. restrs. and SS energy: 10.746 (S_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: 499
Temperature: 0.900000
Total energy: -457.988025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.988025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.372549 (E_RNA)
where:
Base-Base interactions energy: -329.386
where: short stacking energy: -136.290
Base-Backbone interact. energy: -1.243
local terms energy: -128.743228
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -23.421
flat angles C4'-P-C4' energy: -28.674
flat angles P-C4'-P energy: -15.555
tors. eta vs tors. theta energy: -34.999
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: 2, replica: 2
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -416.332385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.332385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.526685 (E_RNA)
where:
Base-Base interactions energy: -285.770
where: short stacking energy: -127.256
Base-Backbone interact. energy: -0.717
local terms energy: -132.040255
where:
bonds (distance) C4'-P energy: -19.512
bonds (distance) P-C4' energy: -30.126
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -18.602
tors. eta vs tors. theta energy: -36.235
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -403.296670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.296670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.897854 (E_RNA)
where:
Base-Base interactions energy: -280.892
where: short stacking energy: -120.792
Base-Backbone interact. energy: -1.278
local terms energy: -123.727059
where:
bonds (distance) C4'-P energy: -24.755
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -23.508
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -31.211
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -352.550646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.550646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.248185 (E_RNA)
where:
Base-Base interactions energy: -250.055
where: short stacking energy: -108.668
Base-Backbone interact. energy: -0.397
local terms energy: -117.175564
where:
bonds (distance) C4'-P energy: -28.633
bonds (distance) P-C4' energy: -21.840
flat angles C4'-P-C4' energy: -29.264
flat angles P-C4'-P energy: -16.583
tors. eta vs tors. theta energy: -20.856
Dist. restrs. and SS energy: 14.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -398.152060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.152060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.624476 (E_RNA)
where:
Base-Base interactions energy: -266.776
where: short stacking energy: -111.515
Base-Backbone interact. energy: -1.566
local terms energy: -132.282106
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -27.921
flat angles C4'-P-C4' energy: -24.963
flat angles P-C4'-P energy: -19.988
tors. eta vs tors. theta energy: -33.713
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: 8
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -289.409409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.409409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.490931 (E_RNA)
where:
Base-Base interactions energy: -189.295
where: short stacking energy: -79.791
Base-Backbone interact. energy: -1.155
local terms energy: -102.086841
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -21.806
flat angles C4'-P-C4' energy: -25.629
flat angles P-C4'-P energy: -11.334
tors. eta vs tors. theta energy: -16.540
Dist. restrs. and SS energy: 3.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -323.797144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.797144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.112365 (E_RNA)
where:
Base-Base interactions energy: -219.903
where: short stacking energy: -86.810
Base-Backbone interact. energy: -1.423
local terms energy: -102.786270
where:
bonds (distance) C4'-P energy: -22.686
bonds (distance) P-C4' energy: -25.824
flat angles C4'-P-C4' energy: -24.268
flat angles P-C4'-P energy: -15.380
tors. eta vs tors. theta energy: -14.629
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -264.918911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.918911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.457813 (E_RNA)
where:
Base-Base interactions energy: -181.031
where: short stacking energy: -88.341
Base-Backbone interact. energy: 2.397
local terms energy: -90.823650
where:
bonds (distance) C4'-P energy: -23.086
bonds (distance) P-C4' energy: -14.879
flat angles C4'-P-C4' energy: -22.377
flat angles P-C4'-P energy: -18.328
tors. eta vs tors. theta energy: -12.154
Dist. restrs. and SS energy: 4.539 (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: 4
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -461.752037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.752037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.028914 (E_RNA)
where:
Base-Base interactions energy: -319.190
where: short stacking energy: -128.972
Base-Backbone interact. energy: 0.354
local terms energy: -144.193122
where:
bonds (distance) C4'-P energy: -28.908
bonds (distance) P-C4' energy: -33.623
flat angles C4'-P-C4' energy: -30.000
flat angles P-C4'-P energy: -18.440
tors. eta vs tors. theta energy: -33.222
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: 2, replica: 2
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -428.500973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.500973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.442549 (E_RNA)
where:
Base-Base interactions energy: -289.804
where: short stacking energy: -125.568
Base-Backbone interact. energy: -0.719
local terms energy: -139.919654
where:
bonds (distance) C4'-P energy: -30.650
bonds (distance) P-C4' energy: -31.226
flat angles C4'-P-C4' energy: -27.822
flat angles P-C4'-P energy: -15.228
tors. eta vs tors. theta energy: -34.994
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -356.071237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.071237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.634492 (E_RNA)
where:
Base-Base interactions energy: -255.029
where: short stacking energy: -108.844
Base-Backbone interact. energy: -0.353
local terms energy: -114.253171
where:
bonds (distance) C4'-P energy: -20.800
bonds (distance) P-C4' energy: -28.875
flat angles C4'-P-C4' energy: -22.294
flat angles P-C4'-P energy: -17.505
tors. eta vs tors. theta energy: -24.780
Dist. restrs. and SS energy: 13.563 (S_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: 500
Temperature: 1.092857
Total energy: -388.253306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.253306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.395374 (E_RNA)
where:
Base-Base interactions energy: -271.642
where: short stacking energy: -130.057
Base-Backbone interact. energy: 1.416
local terms energy: -124.169125
where:
bonds (distance) C4'-P energy: -20.131
bonds (distance) P-C4' energy: -26.880
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -15.206
tors. eta vs tors. theta energy: -30.211
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: 5, replica: 1
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -396.840523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.840523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.321687 (E_RNA)
where:
Base-Base interactions energy: -271.804
where: short stacking energy: -114.135
Base-Backbone interact. energy: -1.226
local terms energy: -126.291835
where:
bonds (distance) C4'-P energy: -25.379
bonds (distance) P-C4' energy: -26.782
flat angles C4'-P-C4' energy: -27.227
flat angles P-C4'-P energy: -17.383
tors. eta vs tors. theta energy: -29.521
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -296.815298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.815298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.888646 (E_RNA)
where:
Base-Base interactions energy: -198.977
where: short stacking energy: -84.239
Base-Backbone interact. energy: -1.706
local terms energy: -96.205132
where:
bonds (distance) C4'-P energy: -18.615
bonds (distance) P-C4' energy: -25.667
flat angles C4'-P-C4' energy: -23.170
flat angles P-C4'-P energy: -18.331
tors. eta vs tors. theta energy: -10.422
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: 7, replica: 5
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -312.465851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.465851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.975052 (E_RNA)
where:
Base-Base interactions energy: -206.537
where: short stacking energy: -84.790
Base-Backbone interact. energy: -0.281
local terms energy: -106.202724
where:
bonds (distance) C4'-P energy: -22.957
bonds (distance) P-C4' energy: -26.791
flat angles C4'-P-C4' energy: -21.197
flat angles P-C4'-P energy: -14.309
tors. eta vs tors. theta energy: -20.949
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -252.986055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.986055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.632054 (E_RNA)
where:
Base-Base interactions energy: -169.972
where: short stacking energy: -55.598
Base-Backbone interact. energy: -1.132
local terms energy: -91.527326
where:
bonds (distance) C4'-P energy: -20.056
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -18.373
flat angles P-C4'-P energy: -16.890
tors. eta vs tors. theta energy: -11.530
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: 1, replica: 4
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -466.847602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.847602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.016758 (E_RNA)
where:
Base-Base interactions energy: -327.450
where: short stacking energy: -134.878
Base-Backbone interact. energy: -0.995
local terms energy: -139.571454
where:
bonds (distance) C4'-P energy: -29.146
bonds (distance) P-C4' energy: -26.742
flat angles C4'-P-C4' energy: -27.425
flat angles P-C4'-P energy: -19.275
tors. eta vs tors. theta energy: -36.984
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: 2, replica: 2
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -423.614479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.614479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.967855 (E_RNA)
where:
Base-Base interactions energy: -296.249
where: short stacking energy: -122.107
Base-Backbone interact. energy: 0.044
local terms energy: -129.763085
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -25.949
flat angles P-C4'-P energy: -15.919
tors. eta vs tors. theta energy: -34.586
Dist. restrs. and SS energy: 2.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -385.385006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.385006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.738631 (E_RNA)
where:
Base-Base interactions energy: -272.220
where: short stacking energy: -121.398
Base-Backbone interact. energy: -0.488
local terms energy: -128.030001
where:
bonds (distance) C4'-P energy: -20.800
bonds (distance) P-C4' energy: -27.945
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -18.958
tors. eta vs tors. theta energy: -30.796
Dist. restrs. and SS energy: 15.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -401.129954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.129954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.575782 (E_RNA)
where:
Base-Base interactions energy: -274.927
where: short stacking energy: -109.647
Base-Backbone interact. energy: -0.228
local terms energy: -127.420672
where:
bonds (distance) C4'-P energy: -23.529
bonds (distance) P-C4' energy: -29.629
flat angles C4'-P-C4' energy: -26.763
flat angles P-C4'-P energy: -16.727
tors. eta vs tors. theta energy: -30.773
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -378.459054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.459054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.466355 (E_RNA)
where:
Base-Base interactions energy: -268.328
where: short stacking energy: -108.342
Base-Backbone interact. energy: -0.108
local terms energy: -113.030100
where:
bonds (distance) C4'-P energy: -17.329
bonds (distance) P-C4' energy: -20.659
flat angles C4'-P-C4' energy: -29.408
flat angles P-C4'-P energy: -16.750
tors. eta vs tors. theta energy: -28.884
Dist. restrs. and SS energy: 3.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -332.748636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.748636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.058810 (E_RNA)
where:
Base-Base interactions energy: -226.129
where: short stacking energy: -92.867
Base-Backbone interact. energy: -0.839
local terms energy: -107.090590
where:
bonds (distance) C4'-P energy: -26.376
bonds (distance) P-C4' energy: -17.633
flat angles C4'-P-C4' energy: -23.743
flat angles P-C4'-P energy: -18.693
tors. eta vs tors. theta energy: -20.645
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: 8
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -307.362071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.362071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.325610 (E_RNA)
where:
Base-Base interactions energy: -190.733
where: short stacking energy: -81.877
Base-Backbone interact. energy: -0.308
local terms energy: -118.284903
where:
bonds (distance) C4'-P energy: -25.267
bonds (distance) P-C4' energy: -28.205
flat angles C4'-P-C4' energy: -27.161
flat angles P-C4'-P energy: -18.008
tors. eta vs tors. theta energy: -19.644
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: 8, replica: 6
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -250.206953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.206953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.543518 (E_RNA)
where:
Base-Base interactions energy: -171.607
where: short stacking energy: -73.497
Base-Backbone interact. energy: -0.609
local terms energy: -87.327974
where:
bonds (distance) C4'-P energy: -22.746
bonds (distance) P-C4' energy: -23.021
flat angles C4'-P-C4' energy: -22.031
flat angles P-C4'-P energy: -7.573
tors. eta vs tors. theta energy: -11.958
Dist. restrs. and SS energy: 9.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
replica 4 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 2216193
moves confirmed later: 2416639
all moves confirmed: 4632832
percent of confirmed moves: 5.791040
current total energy: -432.591288
recalc. total energy: -432.591288
replica 2 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 2235861
moves confirmed later: 2472682
all moves confirmed: 4708543
percent of confirmed moves: 5.885679
current total energy: -377.323480
recalc. total energy: -377.323480
replica 1 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 2366841
moves confirmed later: 2624964
all moves confirmed: 4991805
percent of confirmed moves: 6.239756
current total energy: -383.823121
recalc. total energy: -383.823121
replica 3 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 2515451
moves confirmed later: 2839967
all moves confirmed: 5355418
percent of confirmed moves: 6.694273
current total energy: -356.288852
recalc. total energy: -356.288852
replica 7 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 2795351
moves confirmed later: 3188914
all moves confirmed: 5984265
percent of confirmed moves: 7.480331
current total energy: -378.459054
recalc. total energy: -378.459054
replica 5 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 3230634
moves confirmed later: 3762001
all moves confirmed: 6992635
percent of confirmed moves: 8.740794
current total energy: -303.966895
recalc. total energy: -303.966895
replica 6 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 3232983
moves confirmed later: 3761778
all moves confirmed: 6994761
percent of confirmed moves: 8.743451
current total energy: -206.330117
recalc. total energy: -206.330117
replica 8 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 3187774
moves confirmed later: 3675710
all moves confirmed: 6863484
percent of confirmed moves: 8.579355
current total energy: -250.665933
recalc. total energy: -250.665933
out arg RESULTS//1/Two-chained_RNA-767358a2_01
Time of doing 800000 iterations: 479.698 seconds